2-[4-(trifluoromethyl)phenyl]ethan-1-amine hydrochloride

• ChemBase ID: 233062
• Molecular Formular: C9H11ClF3N
• Molecular Mass: 225.6385496
• Monoisotopic Mass: 225.0532117
• SMILES: C(c1ccc(cc1)CCN)(F)(F)F.Cl
• Canonical SMILES: NCCc1ccc(cc1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H10F3N.ClH/c10-9(11,12)8-3-1-7(2-4-8)5-6-13;/h1-4H,5-6,13H2;1H
• InChIKey: MAPCNSROFGNSAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]ethanamine hydrochloride
• Synonyms: 2-[4-(trifluoromethyl)phenyl]ethanamine hydrochloride; 2-(4-Trifluoromethyl-phenyl)-ethylamine hydrochloride

Database IDs

• CAS Number: 52997-74-7
• MDL Number: MFCD08436160
• PubChem SID: 164288972
• PubChem CID: 20847992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.74393415
• LogD (pH = 7.4): -0.0328521
• Log P: 2.265524
• Molar Refractivity: 45.2601 cm^3
• Polarizability: 16.528078 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 185°C
• Hydrophobicity(logP): 2.316

Product Information

• Purity: 95%; 97%
• Salt Data: HCl