(1R)-1-[3-(trifluoromethyl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 275097
• Molecular Formular: C9H11ClF3N
• Molecular Mass: 225.6385496
• Monoisotopic Mass: 225.0532117
• SMILES: C(c1cc([C@H](N)C)ccc1)(F)(F)F.Cl
• Canonical SMILES: C[C@H](c1cccc(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C9H10F3N.ClH/c1-6(13)7-3-2-4-8(5-7)9(10,11)12;/h2-6H,13H2,1H3;1H/t6-;/m1./s1
• InChIKey: XJVAGOCFOAYRDT-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11100947
• PubChem SID: 164331007
• PubChem CID: 45073247

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6051257
• LogD (pH = 7.4): 0.2376185
• Log P: 2.3934379
• Molar Refractivity: 44.9239 cm^3
• Polarizability: 16.59493 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%