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

• ChemBase ID: 262185
• Molecular Formular: C15H12FNO3
• Molecular Mass: 273.2590832
• Monoisotopic Mass: 273.08012147
• SMILES: C(=O)(Nc1c(C(=O)O)cccc1C)c1c(F)cccc1
• Canonical SMILES: OC(=O)c1cccc(c1NC(=O)c1ccccc1F)C
• InChI: InChI=1S/C15H12FNO3/c1-9-5-4-7-11(15(19)20)13(9)17-14(18)10-6-2-3-8-12(10)16/h2-8H,1H3,(H,17,18)(H,19,20)
• InChIKey: YAFXYJRVSLHDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorobenzamido)-3-methylbenzoic acid
• IUPAC Traditional name: 2-(2-fluorobenzamido)-3-methylbenzoic acid
• Synonyms: 2-[(2-fluorobenzene)amido]-3-methylbenzoic acid

Database IDs

• MDL Number: MFCD09047138
• PubChem SID: 164318095
• PubChem CID: 16774737

CALCULATED PROPERTIES

• Acid pKa: 3.5559688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0910306
• LogD (pH = 7.4): 0.67090255
• Log P: 4.0288367
• Molar Refractivity: 74.1053 cm^3
• Polarizability: 26.734646 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.97

Product Information

• Purity: 95%