3-(2-fluorobenzamido)-4-methylbenzoic acid

• ChemBase ID: 256496
• Molecular Formular: C15H12FNO3
• Molecular Mass: 273.2590832
• Monoisotopic Mass: 273.08012147
• SMILES: C(=O)(c1c(F)cccc1)Nc1cc(C(=O)O)ccc1C
• Canonical SMILES: OC(=O)c1ccc(c(c1)NC(=O)c1ccccc1F)C
• InChI: InChI=1S/C15H12FNO3/c1-9-6-7-10(15(19)20)8-13(9)17-14(18)11-4-2-3-5-12(11)16/h2-8H,1H3,(H,17,18)(H,19,20)
• InChIKey: AZUKNYHUSZCLIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorobenzamido)-4-methylbenzoic acid
• IUPAC Traditional name: 3-(2-fluorobenzamido)-4-methylbenzoic acid
• Synonyms: 3-[(2-fluorobenzoyl)amino]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD09049042
• PubChem SID: 164312406
• PubChem CID: 16776596

CALCULATED PROPERTIES

• Acid pKa: 4.1275516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9913615
• LogD (pH = 7.4): 0.2974237
• Log P: 3.3788369
• Molar Refractivity: 74.1053 cm^3
• Polarizability: 26.732882 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 2.288

Product Information

• Purity: 95%