3-(4-fluorophenyl)-3-(phenylformamido)propanoic acid

• ChemBase ID: 11049
• Molecular Formular: C16H14FNO3
• Molecular Mass: 287.2856632
• Monoisotopic Mass: 287.09577153
• SMILES: C(=O)(NC(CC(=O)O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)F)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H14FNO3/c17-13-8-6-11(7-9-13)14(10-15(19)20)18-16(21)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,21)(H,19,20)
• InChIKey: WLUWCIYANRIZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-3-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-3-(phenylformamido)propanoic acid
• Synonyms: 3-Benzoylamino-3-(4-fluoro-phenyl)propionic acid; 3-(Benzoylamino)-3-(4-fluorophenyl)propanoic acid

Database IDs

• CAS Number: 1647-94-5
• MDL Number: MFCD01366671
• PubChem SID: 160974356
• PubChem CID: 3121002

CALCULATED PROPERTIES

• Acid pKa: 4.0784693
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2551894
• LogD (pH = 7.4): -0.4228513
• Log P: 2.6895003
• Molar Refractivity: 75.3163 cm^3
• Polarizability: 28.486187 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false