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

• ChemBase ID: 50010
• Molecular Formular: C9H12ClFN2O
• Molecular Mass: 218.6557832
• Monoisotopic Mass: 218.06221891
• SMILES: C(=O)(Nc1ccc(F)cc1)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C9H11FN2O.ClH/c10-7-1-3-8(4-2-7)12-9(13)5-6-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: OIGOMLASAVYITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-fluorophenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(4-fluorophenyl)propanamide hydrochloride
• Synonyms: 3-Amino-N-(4-fluorophenyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13193985
• PubChem SID: 162054773
• PubChem CID: 50944159

CALCULATED PROPERTIES

• Acid pKa: 14.3966055
• 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
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false