2-amino-1-(3,5-difluorophenyl)ethan-1-one hydrochloride

• ChemBase ID: 95059
• Molecular Formular: C8H8ClF2NO
• Molecular Mass: 207.6050264
• Monoisotopic Mass: 207.026248
• SMILES: Fc1cc(cc(c1)C(=O)CN)F.Cl
• Canonical SMILES: NCC(=O)c1cc(F)cc(c1)F.Cl
• InChI: InChI=1S/C8H7F2NO.ClH/c9-6-1-5(8(12)4-11)2-7(10)3-6;/h1-3H,4,11H2;1H
• InChIKey: CNDKKHFIJCGZIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(3,5-difluorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(3,5-difluorophenyl)ethanone hydrochloride
• Synonyms: 3,5-Difluorophenacylamine hydrochloride

Database IDs

• MDL Number: MFCD08741373
• PubChem SID: 162081710
• PubChem CID: 44717363

CALCULATED PROPERTIES

• Acid pKa: 17.794645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82571816
• LogD (pH = 7.4): 0.66772836
• Log P: 0.8921674
• Molar Refractivity: 40.2533 cm^3
• Polarizability: 15.034263 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true