2-acetamido-3-fluorobenzoic acid

• ChemBase ID: 100954
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: N(c1c(cccc1F)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)Nc1c(F)cccc1C(=O)O
• InChI: InChI=1S/C9H8FNO3/c1-5(12)11-8-6(9(13)14)3-2-4-7(8)10/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: CRYXMLONVFAWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-fluorobenzoic acid
• IUPAC Traditional name: 2-acetamido-3-fluorobenzoic acid
• Synonyms: N-Acetyl-3-fluoroanthranilic acid; 2-Acetamido-3-fluorobenzoic acid

Database IDs

• MDL Number: MFCD03094569
• PubChem SID: 162087003
• PubChem CID: 2737622

CALCULATED PROPERTIES

• Acid pKa: 3.2632804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5564022
• LogD (pH = 7.4): -1.7723913
• Log P: 1.661241
• Molar Refractivity: 48.3936 cm^3
• Polarizability: 17.35973 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant