methyl({[3-(trifluoromethyl)phenyl]methyl})amine hydrochloride

• ChemBase ID: 259938
• Molecular Formular: C9H11ClF3N
• Molecular Mass: 225.6385496
• Monoisotopic Mass: 225.0532117
• SMILES: C(c1cc(CNC)ccc1)(F)(F)F.Cl
• Canonical SMILES: CNCc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3N.ClH/c1-13-6-7-3-2-4-8(5-7)9(10,11)12;/h2-5,13H,6H2,1H3;1H
• InChIKey: KEDFTDFHDFUQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(trifluoromethyl)phenyl]methyl})amine hydrochloride
• IUPAC Traditional name: methyl({[3-(trifluoromethyl)phenyl]methyl})amine hydrochloride
• Synonyms: methyl({[3-(trifluoromethyl)phenyl]methyl})amine hydrochloride

Database IDs

• MDL Number: MFCD12197077
• PubChem SID: 164315848
• PubChem CID: 12689748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.76361024
• LogD (pH = 7.4): 0.33076745
• Log P: 2.4094431
• Molar Refractivity: 45.2797 cm^3
• Polarizability: 16.595304 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.393

Product Information

• Purity: 95%