[3,5-bis(trifluoromethyl)phenyl]methanamine hydrochloride

• ChemBase ID: 293707
• Molecular Formular: C9H8ClF6N
• Molecular Mass: 279.6099392
• Monoisotopic Mass: 279.02494626
• SMILES: NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
• Canonical SMILES: NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F.Cl
• InChI: InChI=1S/C9H7F6N.ClH/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15;/h1-3H,4,16H2;1H
• InChIKey: OKJHHGNJFKHGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(trifluoromethyl)phenyl]methanamine hydrochloride
• IUPAC Traditional name: [3,5-bis(trifluoromethyl)phenyl]methanamine hydrochloride
• Synonyms: (3,5-Bis(trifluoromethyl)phenyl)methanamine hydrochloride

Database IDs

• CAS Number: 42365-62-8
• MDL Number: MFCD00009909
• PubChem SID: 180679238
• PubChem CID: 18614356

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.10452623
• LogD (pH = 7.4): 1.0128775
• Log P: 2.8547113
• Molar Refractivity: 46.4788 cm^3
• Polarizability: 16.397741 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%