3-amino-N-(2-fluoro-4-methylphenyl)propanamide

• ChemBase ID: 308536
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: N(c1c(cc(cc1)C)F)C(=O)CCN
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1F)C
• InChI: InChI=1S/C10H13FN2O/c1-7-2-3-9(8(11)6-7)13-10(14)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)
• InChIKey: GPFZAZQGNSPKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(2-fluoro-4-methylphenyl)propanamide
• IUPAC Traditional name: 3-amino-N-(2-fluoro-4-methylphenyl)propanamide
• Synonyms: N~1~-(2-fluoro-4-methylphenyl)-beta-alaninamide

Database IDs

• CAS Number: 1039837-59-6
• MDL Number: MFCD11053988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7540551
• LogD (pH = 7.4): -0.5312063
• Log P: 1.1799624
• Molar Refractivity: 54.2377 cm^3
• Polarizability: 20.014133 Å^3
• Polar Surface Area: 55.12 Å^2