3-[(2-fluorophenyl)formamido]propanoic acid

• ChemBase ID: 307747
• Molecular Formular: C10H10FNO3
• Molecular Mass: 211.1897032
• Monoisotopic Mass: 211.06447141
• SMILES: c1(C(=O)NCCC(=O)O)c(F)cccc1
• Canonical SMILES: OC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C10H10FNO3/c11-8-4-2-1-3-7(8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)
• InChIKey: OSMOBVPHBKSJRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]propanoic acid
• Synonyms: N-(2-fluorobenzoyl)-beta-alanine

Database IDs

• CAS Number: 440341-60-6
• MDL Number: MFCD02936738

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8329244
• LogD (pH = 7.4): -2.3738365
• Log P: 0.90526015
• Molar Refractivity: 51.0335 cm^3
• Polarizability: 19.009415 Å^3
• Polar Surface Area: 66.4 Å^2