1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one hydrochloride

• ChemBase ID: 100311
• Molecular Formular: C8H6Cl2F3NO
• Molecular Mass: 260.0405496
• Monoisotopic Mass: 258.97785384
• SMILES: Nc1c(cc(cc1)Cl)C(=O)C(F)(F)F.Cl
• Canonical SMILES: O=C(C(F)(F)F)c1cc(Cl)ccc1N.Cl
• InChI: InChI=1S/C8H5ClF3NO.ClH/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12;/h1-3H,13H2;1H
• InChIKey: PNLSPSLPBVQWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone hydrochloride
• Synonyms: 1-(2-Amino-5-chlorophenyl)-2,2,2-trifluoroethan-1-one hydrochloride; 4-Chloro-2-(trifluoroacetyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD09263480
• PubChem SID: 162086929
• PubChem CID: 44717712

CALCULATED PROPERTIES

• Acid pKa: 19.118448
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0883303
• LogD (pH = 7.4): 3.0883405
• Log P: 3.0883408
• Molar Refractivity: 46.9762 cm^3
• Polarizability: 16.642185 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant