2-amino-N-[1-(4-fluorophenyl)ethyl]acetamide hydrochloride

• ChemBase ID: 278156
• Molecular Formular: C10H14ClFN2O
• Molecular Mass: 232.6823632
• Monoisotopic Mass: 232.07786898
• SMILES: N(C(=O)CN)C(c1ccc(cc1)F)C.Cl
• Canonical SMILES: NCC(=O)NC(c1ccc(cc1)F)C.Cl
• InChI: InChI=1S/C10H13FN2O.ClH/c1-7(13-10(14)6-12)8-2-4-9(11)5-3-8;/h2-5,7H,6,12H2,1H3,(H,13,14);1H
• InChIKey: HZOGJNMCEIPQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[1-(4-fluorophenyl)ethyl]acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[1-(4-fluorophenyl)ethyl]acetamide hydrochloride
• Synonyms: 2-amino-N-[1-(4-fluorophenyl)ethyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD19982514
• PubChem SID: 164334066
• PubChem CID: 54594836

CALCULATED PROPERTIES

• Acid pKa: 13.509349
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9395876
• LogD (pH = 7.4): -0.2563569
• Log P: 0.55300796
• Molar Refractivity: 51.9701 cm^3
• Polarizability: 20.096075 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%