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

C15H11FN2O2 — CID 82015745

IUPAC4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1ccc(F)cc1C#N
InChIInChI=1S/C15H11FN2O2/c1-9-6-10(15(19)20)2-4-13(9)18-14-5-3-12(16)7-11(14)8-17/h2-7,18H,1H3,(H,19,20)
InChIKeyOREHJADQYUISPD-UHFFFAOYSA-N
MW270.26 g/mol
LogP3.45
Rot. Bonds3

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

4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid (PubChem CID 82015745) has the molecular formula C15H11FN2O2 and a molecular weight of 270.26 g/mol. Its IUPAC name is 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
PubChem CID82015745
Molecular FormulaC15H11FN2O2
Molecular Weight270.26 g/mol
Exact Mass270.08
IUPAC Name4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1Nc1ccc(F)cc1C#N
InChIInChI=1S/C15H11FN2O2/c1-9-6-10(15(19)20)2-4-13(9)18-14-5-3-12(16)7-11(14)8-17/h2-7,18H,1H3,(H,19,20)
InChIKeyOREHJADQYUISPD-UHFFFAOYSA-N
XLogP3.45
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic 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-(2,5-difluoroanilino)-3-methylbenzoic acid
CID 63212505
2-(4-amino-2-methylanilino)-5-fluorobenzonitrile
CID 82014840
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
5-(2-cyano-4-fluoroanilino)-2-methylbenzoic acid
CID 63674787
4-(4-cyanoanilino)-3-methylbenzoic acid
CID 63212717
3-amino-4-(4-fluoro-2-methylanilino)benzoic acid
CID 54888083
4-(2,4-dimethylanilino)-3-methylbenzoic acid
CID 55225092
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
N-(2-cyano-4-fluorophenyl)-4-methylbenzamide
CID 79947423
3,5-difluoro-4-(4-fluoro-2-methylanilino)benzoic acid
CID 63183976
3-cyano-4-(methylamino)benzoic acid
CID 131012409
4-[(2-amino-5-fluorobenzoyl)amino]-3-methylbenzoic acid
CID 43714021

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid?
The IUPAC name of 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid (CID 82015745) is 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid?
The canonical SMILES for 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1Nc1ccc(F)cc1C#N.
What is the InChIKey of 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid?
The InChIKey is OREHJADQYUISPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O2/c1-9-6-10(15(19)20)2-4-13(9)18-14-5-3-12(16)7-11(14)8-17/h2-7,18H,1H3,(H,19,20).
What are the key properties of 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid?
4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid has a molecular weight of 270.26 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-fluoroanilino)-3-methylbenzoic acid is sourced from PubChem (CID 82015745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).