2-[(4-fluorophenyl)carbamoyl]benzoic acid

• ChemBase ID: 21787
• Molecular Formular: C14H10FNO3
• Molecular Mass: 259.2325032
• Monoisotopic Mass: 259.06447141
• SMILES: C(=O)(c1c(C(=O)O)cccc1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C14H10FNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-8H,(H,16,17)(H,18,19)
• InChIKey: FZGQSGHYCVVQEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)carbamoyl]benzoic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)carbamoyl]benzoic acid
• Synonyms: 2-[(4-Fluoroanilino)carbonyl]benzoic acid

Database IDs

• MDL Number: MFCD00029956
• PubChem SID: 160985094
• PubChem CID: 97259

CALCULATED PROPERTIES

• Acid pKa: 2.9103005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.32182664
• LogD (pH = 7.4): -0.61893225
• Log P: 2.8654156
• Molar Refractivity: 69.0641 cm^3
• Polarizability: 24.977995 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false