3-amino-N-(2,5-difluorophenyl)propanamide

• ChemBase ID: 308581
• Molecular Formular: C9H10F2N2O
• Molecular Mass: 200.1853064
• Monoisotopic Mass: 200.07611939
• SMILES: c1(NC(=O)CCN)cc(ccc1F)F
• Canonical SMILES: NCCC(=O)Nc1cc(F)ccc1F
• InChI: InChI=1S/C9H10F2N2O/c10-6-1-2-7(11)8(5-6)13-9(14)3-4-12/h1-2,5H,3-4,12H2,(H,13,14)
• InChIKey: LQZLYYXWSLUVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2,5-difluorophenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(2,5-difluorophenyl)propanamide
• Synonyms: N~1~-(2,5-difluorophenyl)-beta-alaninamide

Database IDs

• CAS Number: 1016682-03-3
• MDL Number: MFCD09813978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1247625
• LogD (pH = 7.4): -0.90188706
• Log P: 0.80924296
• Molar Refractivity: 49.4129 cm^3
• Polarizability: 18.025284 Å^3
• Polar Surface Area: 55.12 Å^2