4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid

C14H8F2N2O2 — CID 79513008

IUPAC4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid
SMILESN#Cc1c(F)cccc1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H8F2N2O2/c15-10-2-1-3-12(9(10)7-17)18-13-5-4-8(14(19)20)6-11(13)16/h1-6,18H,(H,19,20)
InChIKeyBSKGAFVFXPPNIH-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.28
Rot. Bonds3

About 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid

4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid (PubChem CID 79513008) has the molecular formula C14H8F2N2O2 and a molecular weight of 274.23 g/mol. Its IUPAC name is 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid
PubChem CID79513008
Molecular FormulaC14H8F2N2O2
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid
SMILESN#Cc1c(F)cccc1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C14H8F2N2O2/c15-10-2-1-3-12(9(10)7-17)18-13-5-4-8(14(19)20)6-11(13)16/h1-6,18H,(H,19,20)
InChIKeyBSKGAFVFXPPNIH-UHFFFAOYSA-N
XLogP3.28
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-cyano-3-fluoroanilino)-3,5-difluorobenzoic acid
CID 63187452
2-(4-acetylanilino)-6-fluorobenzonitrile
CID 15041456
4-(2-chloroanilino)-3-fluorobenzoic acid
CID 82304224
2-(2-cyanoanilino)-6-fluorobenzonitrile
CID 43580771
6-[(2-cyano-3-fluorophenyl)carbamoyl]pyridine-3-carboxylic acid
CID 43580818
N-(2-cyano-3-fluorophenyl)-3-fluoro-4-methylbenzamide
CID 43580332
4-(3-chloro-4-cyanoanilino)-3-fluorobenzoic acid
CID 63188308
2-[4-(aminomethyl)anilino]-6-fluorobenzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87076025
2-(3-bromo-2-cyanoanilino)-6-fluorobenzonitrile
CID 114880644
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
2-(2-bromo-4-cyanoanilino)-6-fluorobenzonitrile
CID 82798506
2-fluoro-6-(3-hydroxyanilino)benzonitrile
CID 82242626

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid?
The IUPAC name of 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid (CID 79513008) is 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid?
The canonical SMILES for 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid is N#Cc1c(F)cccc1Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid?
The InChIKey is BSKGAFVFXPPNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F2N2O2/c15-10-2-1-3-12(9(10)7-17)18-13-5-4-8(14(19)20)6-11(13)16/h1-6,18H,(H,19,20).
What are the key properties of 4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid?
4-(2-cyano-3-fluoroanilino)-3-fluorobenzoic acid has a molecular weight of 274.23 g/mol, XLogP of 3.28, 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-fluorobenzoic acid is sourced from PubChem (CID 79513008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).