3-amino-N-(4-fluorophenyl)propanamide

• ChemBase ID: 308105
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: C(=O)(Nc1ccc(F)cc1)CCN
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C9H11FN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: FQNWWWPTOXJNJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-fluorophenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(4-fluorophenyl)propanamide
• Synonyms: N~1~-(4-fluorophenyl)-beta-alaninamide

Database IDs

• CAS Number: 938515-70-9
• MDL Number: MFCD09726185

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2674842
• LogD (pH = 7.4): -1.0446523
• Log P: 0.66654104
• Molar Refractivity: 49.1965 cm^3
• Polarizability: 18.255466 Å^3
• Polar Surface Area: 55.12 Å^2