Structure & Deep Data of Cyclobutyl-3,4,5-trifluorophenyl ketone (C21H16F6O)
Identification of Cyclobutyl-3,4,5-trifluorophenyl ketone Chemical Compound
Chemical Formula | C21H16F6O |
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Molecular Weight | 398.341559 g/mol |
IUPAC Name | bis(2-cyclobutyl-3,4,5-trifluorophenyl)methanone |
SMILES String | Fc4cc(C(=O)c1cc(F)c(F)c(F)c1C2CCC2)c(C3CCC3)c(F)c4F |
InChI | InChI=1S/C21H16F6O/c22-13-7-11(15(9-3-1-4-9)19(26)17(13)24)21(28)12-8-14(23)18(25)20(27)16(12)10-5-2-6-10/h7-10H,1-6H2 |
InChIKey | PFMDBNLHKLXJGV-UHFFFAOYSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The cyclobutyl-3,4,5-trifluorophenyl ketone molecule contains a total of 47 bond(s). There are 31 non-H bond(s), 13 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 four-membered ring(s), 2 six-membered ring(s), and 1 ketone(s) (aromatic). Images of the chemical structure of cyclobutyl-3,4,5-trifluorophenyl ketone are given below:
The 2D chemical structure image of cyclobutyl-3,4,5-trifluorophenyl ketone is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of cyclobutyl-3,4,5-trifluorophenyl ketone are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of cyclobutyl-3,4,5-trifluorophenyl ketone is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of cyclobutyl-3,4,5-trifluorophenyl ketone. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of cyclobutyl-3,4,5-trifluorophenyl ketone is provided here.
The cyclobutyl-3,4,5-trifluorophenyl ketone molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the cyclobutyl-3,4,5-trifluorophenyl ketone molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of cyclobutyl-3,4,5-trifluorophenyl ketone can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- CAS #: 64-17-5
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Cyclobutyl-3,4,5-trifluorophenyl ketone Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of cyclobutyl-3,4,5-trifluorophenyl ketone
The SMILES string of cyclobutyl-3,4,5-trifluorophenyl ketone is Fc4cc(C(=O)c1cc(F)c(F)c(F)c1C2CCC2)c(C3CCC3)c(F)c4F, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the cyclobutyl-3,4,5-trifluorophenyl ketone.
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Structure Data File (SDF/MOL File) of cyclobutyl-3,4,5-trifluorophenyl ketone
The structure data file (SDF/MOL File) of cyclobutyl-3,4,5-trifluorophenyl ketone is available for download in the SDF page of cyclobutyl-3,4,5-trifluorophenyl ketone, which provides the information about the atoms, bonds, connectivity and coordinates of cyclobutyl-3,4,5-trifluorophenyl ketone. The cyclobutyl-3,4,5-trifluorophenyl ketone structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of cyclobutyl-3,4,5-trifluorophenyl ketone
The molecular formula of cyclobutyl-3,4,5-trifluorophenyl ketone is available in chemical formula page of cyclobutyl-3,4,5-trifluorophenyl ketone, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of cyclobutyl-3,4,5-trifluorophenyl ketone
The molecular weight of cyclobutyl-3,4,5-trifluorophenyl ketone is available in molecular weight page of cyclobutyl-3,4,5-trifluorophenyl ketone, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of cyclobutyl-3,4,5-trifluorophenyl ketone
The cyclobutyl-3,4,5-trifluorophenyl ketone compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of cyclobutyl-3,4,5-trifluorophenyl ketone including the various registry numbers, if available:
- cyclobutyl-3,4,5-trifluorophenyl ketone
Cyclobutyl-3,4,5-trifluorophenyl ketone Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of cyclobutyl-3,4,5-trifluorophenyl ketone? |
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C21H16F6O |
How many atoms and what are the elements included the cyclobutyl-3,4,5-trifluorophenyl ketone molecule? |
44 atom(s) - 16 Hydrogen atom(s), 21 Carbon atom(s), 1 Oxygen atom(s), and 6 Fluorine atom(s) |
How many chemical bonds and what kind of bonds are included the cyclobutyl-3,4,5-trifluorophenyl ketone structure? |
47 bond(s) - 31 non-H bond(s), 13 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 four-membered ring(s), 2 six-membered ring(s), and 1 ketone(s) (aromatic) |
What’s the cyclobutyl-3,4,5-trifluorophenyl ketone’s molecular weight? |
398.341559 g/mol |
What’s the SMILES code of cyclobutyl-3,4,5-trifluorophenyl ketone? |
Fc4cc(C(=O)c1cc(F)c(F)c(F)c1C2CCC2)c(C3CCC3)c(F)c4F |
What’s the InChI string of cyclobutyl-3,4,5-trifluorophenyl ketone? |
InChI=1S/C21H16F6O/c22-13-7-11(15(9-3-1-4-9)19(26)17(13)24)21(28)12-8-14(23)18(25)20(27)16(12)10-5-2-6-10/h7-10H,1-6H2 |
What’s the InChIKey code of cyclobutyl-3,4,5-trifluorophenyl ketone? |
PFMDBNLHKLXJGV-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).