3-amino-N-(2-fluorophenyl)propanamide

• ChemBase ID: 308308
• Molecular Formular: C9H11FN2O
• Molecular Mass: 182.1948432
• Monoisotopic Mass: 182.0855412
• SMILES: N(C(=O)CCN)c1c(F)cccc1
• Canonical SMILES: NCCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C9H11FN2O/c10-7-3-1-2-4-8(7)12-9(13)5-6-11/h1-4H,5-6,11H2,(H,12,13)
• InChIKey: NDWYXCLVLZKALJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 938515-68-5
• MDL Number: MFCD09726184

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2674735
• LogD (pH = 7.4): -1.0446177
• Log P: 0.66654104
• Molar Refractivity: 49.1965 cm^3
• Polarizability: 18.2564 Å^3
• Polar Surface Area: 55.12 Å^2