2-amino-1-[4-(trifluoromethyl)phenyl]ethan-1-one hydrochloride

• ChemBase ID: 293213
• Molecular Formular: C9H9ClF3NO
• Molecular Mass: 239.6220696
• Monoisotopic Mass: 239.03247625
• SMILES: FC(c1ccc(C(=O)CN)cc1)(F)F.Cl
• Canonical SMILES: NCC(=O)c1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H8F3NO.ClH/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13;/h1-4H,5,13H2;1H
• InChIKey: APBKZMJARWKEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(trifluoromethyl)phenyl]ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-[4-(trifluoromethyl)phenyl]ethanone hydrochloride
• Synonyms: 2-Amino-1-(4-(trifluoromethyl)phenyl)ethanone hydrochloride

Database IDs

• CAS Number: 339-58-2
• PubChem SID: 180678744
• PubChem CID: 22281635

CALCULATED PROPERTIES

• Acid pKa: 18.23184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2945895
• LogD (pH = 7.4): 1.2324306
• Log P: 1.484612
• Molar Refractivity: 45.7942 cm^3
• Polarizability: 16.761288 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%