SDF/Mol File of 2-chloro-7-fluoroquinazolin-4-amine (C8H5ClFN3)
Identification of 2-chloro-7-fluoroquinazolin-4-amine Chemical Compound
Chemical Formula | C8H5ClFN3 |
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Molecular Weight | 197.5968 g/mol |
IUPAC Name | 2-chloro-7-fluoroquinazolin-4-amine |
SMILES String | Nc1nc(Cl)nc2cc(F)ccc12 |
InChI | InChI=1S/C8H5ClFN3/c9-8-12-6-3-4(10)1-2-5(6)7(11)13-8/h1-3H,(H2,11,12,13) |
InChIKey | FZZMTSNZRBFGGU-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-chloro-7-fluoroquinazolin-4-amine is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 2-chloro-7-fluoroquinazolin-4-amine molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying 2-chloro-7-fluoroquinazolin-4-amine Molecule
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Chemical structure of 2-chloro-7-fluoroquinazolin-4-amine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-chloro-7-fluoroquinazolin-4-amine is available in chemical structure page of 2-chloro-7-fluoroquinazolin-4-amine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 2-chloro-7-fluoroquinazolin-4-amine
The molecular weight of 2-chloro-7-fluoroquinazolin-4-amine is available in molecular weight page of 2-chloro-7-fluoroquinazolin-4-amine, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 2-chloro-7-fluoroquinazolin-4-amine
The chemical formula of 2-chloro-7-fluoroquinazolin-4-amine is given in chemical formula page of 2-chloro-7-fluoroquinazolin-4-amine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 2-chloro-7-fluoroquinazolin-4-amine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-chloro-7-fluoroquinazolin-4-amine is:
InChI=1S/C8H5ClFN3/c9-8-12-6-3-4(10)1-2-5(6)7(11)13-8/h1-3H,(H2,11,12,13)
It can provide a standard way to encode the molecular information of 2-chloro-7-fluoroquinazolin-4-amine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 2-chloro-7-fluoroquinazolin-4-amine is:
InChIKey=FZZMTSNZRBFGGU-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-chloro-7-fluoroquinazolin-4-amine, but it needs to be linked to the full InChI to get back to the original structure of the 2-chloro-7-fluoroquinazolin-4-amine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 2-chloro-7-fluoroquinazolin-4-amine
The 2-chloro-7-fluoroquinazolin-4-amine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-chloro-7-fluoroquinazolin-4-amine including the registry numbers are listed below, if available:
- I05-0520
- X6509
- 4-Quinazolinamine, 2-chloro-7-fluoro-
- ANW-72067
- 2-CHLORO-7-FLUORO-4-QUINAZOLINAMINE
- 2-Chloro-4-amino-7-fluoroquinazoline
- 4-Amino-2-chloro-7-fluoroquinazoline
- 1107695-02-2
2-chloro-7-fluoroquinazolin-4-amine Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-chloro-7-fluoroquinazolin-4-amine formula? |
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C8H5ClFN3 |
How many atoms and what elements are included in the 2-chloro-7-fluoroquinazolin-4-amine molecule? |
18 atom(s) - 5 Hydrogen atom(s), 8 Carbon atom(s), 3 Nitrogen atom(s), 1 Fluorine atom(s), and 1 Chlorine atom(s) |
How many chemical bonds and what kind of bonds are in the 2-chloro-7-fluoroquinazolin-4-amine structure? |
19 bond(s) - 14 non-H bond(s), 11 multiple bond(s), 11 aromatic bond(s), 2 six-membered ring(s), 1 ten-membered ring(s), 1 primary amine(s) (aromatic), and 1 Pyrimidine(s) |
What’s the 2-chloro-7-fluoroquinazolin-4-amine’s molar mass? |
197.5968 g/mol |
What’s the SMILES structure of 2-chloro-7-fluoroquinazolin-4-amine? |
Nc1nc(Cl)nc2cc(F)ccc12 |
What’s the InChI code of 2-chloro-7-fluoroquinazolin-4-amine? |
InChI=1S/C8H5ClFN3/c9-8-12-6-3-4(10)1-2-5(6)7(11)13-8/h1-3H,(H2,11,12,13) |
What’s the InChIKey format of 2-chloro-7-fluoroquinazolin-4-amine? |
FZZMTSNZRBFGGU-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).