3-acetamido-4-fluorobenzoic acid

• ChemBase ID: 263048
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: c1(NC(=O)C)cc(C(=O)O)ccc1F
• Canonical SMILES: CC(=O)Nc1cc(ccc1F)C(=O)O
• InChI: InChI=1S/C9H8FNO3/c1-5(12)11-8-4-6(9(13)14)2-3-7(8)10/h2-4H,1H3,(H,11,12)(H,13,14)
• InChIKey: VOLGFCKUDWAJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-4-fluorobenzoic acid
• IUPAC Traditional name: 3-acetamido-4-fluorobenzoic acid
• Synonyms: 3-acetamido-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12149161
• PubChem SID: 164318958
• PubChem CID: 45792228

CALCULATED PROPERTIES

• Acid pKa: 4.0779614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4235504
• LogD (pH = 7.4): -2.1014295
• Log P: 1.0112411
• Molar Refractivity: 48.3936 cm^3
• Polarizability: 17.357397 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.861

Product Information

• Purity: 95%