3-amino-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 308548
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: c1(NC(=O)CCN)cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCN)F
• InChI: InChI=1S/C10H13FN2O/c1-7-2-3-8(11)6-9(7)13-10(14)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)
• InChIKey: IQGHPTVPSYIDBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 954253-50-0
• MDL Number: MFCD09737311

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7540625
• LogD (pH = 7.4): -0.5312303
• Log P: 1.1799624
• Molar Refractivity: 54.2377 cm^3
• Polarizability: 20.014145 Å^3
• Polar Surface Area: 55.12 Å^2