Structure & Deep Data of Pyraflufen (C13H9Cl2F3N2O4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Pyraflufen molecule contains a total of 34 bond(s). There are 25 non-H bond(s), 12 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), 2 ether(s) (aromatic), and 1 Pyrazole(s). Images of the chemical structure of Pyraflufen are given below:

The 2D chemical structure image of Pyraflufen is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Pyraflufen 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 Pyraflufen 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 Pyraflufen. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Pyraflufen Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Pyraflufen

  The SMILES string of Pyraflufen is Cn1nc(c(Cl)c1OC(F)F)c2cc(OCC(O)=O)c(Cl)cc2F, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Pyraflufen.

• Structure Data File (SDF/MOL File) of Pyraflufen

  The structure data file (SDF/MOL File) of Pyraflufen is available for download in the SDF page of Pyraflufen, which provides the information about the atoms, bonds, connectivity and coordinates of Pyraflufen. The Pyraflufen structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Pyraflufen

  The molecular formula of Pyraflufen is available in chemical formula page of Pyraflufen, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Pyraflufen

  The molecular weight of Pyraflufen is available in molecular weight page of Pyraflufen, 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.

• Other names (synonyms) or registry numbers of Pyraflufen

  The Pyraflufen compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Pyraflufen including the various registry numbers, if available:

  • Acetic acid, (2-chloro-5-(4-chloro-5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl)-4-fluorophenoxy)-
  • 2-CHLORO-5-(4-CHLORO-5-DIFLUOROMETHOXY-1-METHYLPYRAZOL-3-YL)-4-FLUOROPHENOXYACETIC ACID ETHYL ESTER; [1]
  • 2-CHLORO-5-(4-CHLORO-5-DIFLUOROMETHOXY-1-METHYLPYRAZOL-3-YL)-4-FLUOROPHENOXYACETIC ACID [2]
  • 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
  • BP6251A20Q
  • PYRAFLUFEN-ETHYL (ISO);
  • PYRAFLUFEN (ISO);
  • Pyraflufen (free acid)
  • Pyraflufen [ISO]
  • 129630-17-7

  • Pyraflufen

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Pyraflufen Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Pyraflufen?
C13H9Cl2F3N2O4
How many atoms and what are the elements included the Pyraflufen molecule?
33 atom(s) - 9 Hydrogen atom(s), 13 Carbon atom(s), 2 Nitrogen atom(s), 4 Oxygen atom(s), 3 Fluorine atom(s), and 2 Chlorine atom(s)
How many chemical bonds and what kind of bonds are included the Pyraflufen structure?
34 bond(s) - 25 non-H bond(s), 12 multiple bond(s), 5 rotatable bond(s), 1 double bond(s), 11 aromatic bond(s), 1 five-membered ring(s), 1 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 hydroxyl group(s), 2 ether(s) (aromatic), and 1 Pyrazole(s)
What’s the Pyraflufen’s molecular weight?
385.12217 g/mol
What’s the SMILES code of Pyraflufen?
Cn1nc(c(Cl)c1OC(F)F)c2cc(OCC(O)=O)c(Cl)cc2F
What’s the InChI string of Pyraflufen?
InChI=1S/C13H9Cl2F3N2O4/c1-20-12(24-13(17)18)10(15)11(19-20)5-2-8(23-4-9(21)22)6(14)3-7(5)16/h2-3,13H,4H2,1H3,(H,21,22)
What’s the InChIKey code of Pyraflufen?
YXIIPOGUBVYZIW-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).