2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 247092
• Molecular Formular: C9H8ClF6N
• Molecular Mass: 279.6099392
• Monoisotopic Mass: 279.02494626
• SMILES: C(c1cc(C(C(F)(F)F)N)ccc1)(F)(F)F.Cl
• Canonical SMILES: NC(C(F)(F)F)c1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H7F6N.ClH/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15;/h1-4,7H,16H2;1H
• InChIKey: XFJJZYCPEXYDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanamine hydrochloride
• Synonyms: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD16652261
• PubChem SID: 164303002
• PubChem CID: 71758144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9195626
• LogD (pH = 7.4): 2.9907386
• Log P: 2.991726
• Molar Refractivity: 45.6254 cm^3
• Polarizability: 16.410706 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.75

Product Information

• Purity: 95%