2-amino-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 95061
• Molecular Formular: C10H8ClF6NO
• Molecular Mass: 307.6200392
• Monoisotopic Mass: 307.01986088
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CN.Cl
• Canonical SMILES: NCC(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C10H7F6NO.ClH/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16;/h1-3H,4,17H2;1H
• InChIKey: NXRJSVWNOXYMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-[3,5-bis(trifluoromethyl)phenyl]ethanone hydrochloride
• Synonyms: 3,5-Bis(trifluoromethyl)phenacylamine hydrochloride

Database IDs

• MDL Number: MFCD08741374
• PubChem SID: 162081712
• PubChem CID: 44717364

CALCULATED PROPERTIES

• Acid pKa: 18.000172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6174294
• LogD (pH = 7.4): 2.126056
• Log P: 2.3624604
• Molar Refractivity: 51.7679 cm^3
• Polarizability: 18.378675 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true