2-amino-1-(2,6-difluorophenyl)ethan-1-one hydrochloride

• ChemBase ID: 95057
• Molecular Formular: C8H8ClF2NO
• Molecular Mass: 207.6050264
• Monoisotopic Mass: 207.026248
• SMILES: O=C(c1c(cccc1F)F)CN.Cl
• Canonical SMILES: NCC(=O)c1c(F)cccc1F.Cl
• InChI: InChI=1S/C8H7F2NO.ClH/c9-5-2-1-3-6(10)8(5)7(12)4-11;/h1-3H,4,11H2;1H
• InChIKey: BTQHGMKVJQPOSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(2,6-difluorophenyl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(2,6-difluorophenyl)ethanone hydrochloride
• Synonyms: 2,6-Difluorophenacylamine hydrochloride

Database IDs

• MDL Number: MFCD08741372
• PubChem SID: 162081708
• PubChem CID: 44717362

CALCULATED PROPERTIES

• Acid pKa: 16.674511
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6923832
• LogD (pH = 7.4): 0.7196233
• Log P: 0.8921674
• Molar Refractivity: 40.2533 cm^3
• Polarizability: 15.037014 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true