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

• ChemBase ID: 10854
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: C(=O)(NC(C(=O)O)C)c1ccc(cc1)F
• Canonical SMILES: CC(C(=O)O)NC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H10FNO3/c1-6(10(14)15)12-9(13)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)(H,14,15)
• InChIKey: RICKYTLEGMVQTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 2-[(4-fluorophenyl)formamido]propanoic acid
• Synonyms: 2-(4-Fluorobenzoyl)aminopropionic acid

Database IDs

• MDL Number: MFCD00706946
• PubChem SID: 160974161
• PubChem CID: 2787610

CALCULATED PROPERTIES

• Acid pKa: 3.276946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96771944
• LogD (pH = 7.4): -2.193875
• Log P: 1.2370117
• Molar Refractivity: 50.828 cm^3
• Polarizability: 19.007298 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false