4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid

C14H7F3N2O2 — CID 63187452

IUPAC4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid
SMILESN#Cc1c(F)cccc1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H7F3N2O2/c15-9-2-1-3-12(8(9)6-18)19-13-10(16)4-7(14(20)21)5-11(13)17/h1-5,19H,(H,20,21)
InChIKeyXZEBCJJCFSMISY-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.42
Rot. Bonds3

About 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid

4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid (PubChem CID 63187452) has the molecular formula C14H7F3N2O2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid
PubChem CID63187452
Molecular FormulaC14H7F3N2O2
Molecular Weight292.22 g/mol
Exact Mass292.05
IUPAC Name4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid
SMILESN#Cc1c(F)cccc1Nc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C14H7F3N2O2/c15-9-2-1-3-12(8(9)6-18)19-13-10(16)4-7(14(20)21)5-11(13)17/h1-5,19H,(H,20,21)
InChIKeyXZEBCJJCFSMISY-UHFFFAOYSA-N
XLogP3.42
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid
CID 79513008
2-(4-bromo-2,6-difluoroanilino)-6-fluorobenzonitrile
CID 79513028
2-fluoro-6-(3-hydroxyanilino)benzonitrile
CID 82242626
2-(4-acetylanilino)-6-fluorobenzonitrile
CID 15041456
2-(2-cyanoanilino)-6-fluorobenzonitrile
CID 43580771
4-[2-(dimethylamino)anilino]-3,5-difluorobenzoic acid
CID 106760102
6-[(2-cyano-3-fluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 43580818
4-(2,4-difluoroanilino)-3,5-difluorobenzoic acid
CID 63183808
3-(2-cyano-3-fluorophenyl)-5-fluorobenzoic acid
CID 103186678
2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87076025
N-(2-cyano-3-fluorophenyl)-3-fluoro-4-methylbenzamide
CID 43580332
4-[(2-cyano-3-fluorophenyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 43580595

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid (CID 63187452) is 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid is N#Cc1c(F)cccc1Nc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid?
The InChIKey is XZEBCJJCFSMISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F3N2O2/c15-9-2-1-3-12(8(9)6-18)19-13-10(16)4-7(14(20)21)5-11(13)17/h1-5,19H,(H,20,21).
What are the key properties of 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid?
4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid has a molecular weight of 292.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63187452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).