2-[(4-fluorophenyl)formamido]acetic acid

• ChemBase ID: 228352
• Molecular Formular: C9H8FNO3
• Molecular Mass: 197.1631232
• Monoisotopic Mass: 197.04882134
• SMILES: C(=O)(NCC(=O)O)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)NCC(=O)O
• InChI: InChI=1S/C9H8FNO3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5H2,(H,11,14)(H,12,13)
• InChIKey: NVWXSGQHHUSSOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)formamido]acetic acid
• IUPAC Traditional name: [(4-fluorophenyl)formamido]acetic acid
• Synonyms: (4-Fluoro-benzoylamino)-acetic acid

Database IDs

• CAS Number: 366-79-0
• MDL Number: MFCD00462263
• PubChem SID: 164284262
• PubChem CID: 699341

CALCULATED PROPERTIES

• Acid pKa: 3.1685677
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6385323
• LogD (pH = 7.4): -2.782565
• Log P: 0.6682474
• Molar Refractivity: 46.3341 cm^3
• Polarizability: 17.196524 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.998

Product Information

• Purity: 95%