4-[(4-fluorophenyl)formamido]butanoic acid

• ChemBase ID: 262686
• Molecular Formular: C11H12FNO3
• Molecular Mass: 225.2162832
• Monoisotopic Mass: 225.08012147
• SMILES: C(=O)(c1ccc(cc1)F)NCCCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)F)NCCCC(=O)O
• InChI: InChI=1S/C11H12FNO3/c12-9-5-3-8(4-6-9)11(16)13-7-1-2-10(14)15/h3-6H,1-2,7H2,(H,13,16)(H,14,15)
• InChIKey: KUORYIVIRXDREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)formamido]butanoic acid
• IUPAC Traditional name: 4-[(4-fluorophenyl)formamido]butanoic acid
• Synonyms: 4-[(4-fluorophenyl)formamido]butanoic acid

Database IDs

• MDL Number: MFCD08443059
• PubChem SID: 164318596
• PubChem CID: 16769827

CALCULATED PROPERTIES

• Acid pKa: 3.7975094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5107064
• LogD (pH = 7.4): -2.0696156
• Log P: 1.1939213
• Molar Refractivity: 55.7885 cm^3
• Polarizability: 20.823116 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%