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

• ChemBase ID: 279407
• Molecular Formular: C9H11ClF3N
• Molecular Mass: 225.6385496
• Monoisotopic Mass: 225.0532117
• SMILES: C(c1c(C(N)C)cccc1)(F)(F)F.Cl
• Canonical SMILES: CC(c1ccccc1C(F)(F)F)N.Cl
• InChI: InChI=1S/C9H10F3N.ClH/c1-6(13)7-4-2-3-5-8(7)9(10,11)12;/h2-6H,13H2,1H3;1H
• InChIKey: RSQQUJNUAPWZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12828681
• PubChem SID: 164335317
• PubChem CID: 22467638

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5914454
• LogD (pH = 7.4): 0.3711099
• Log P: 2.3934379
• Molar Refractivity: 44.9239 cm^3
• Polarizability: 16.594938 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.286

Product Information

• Purity: 95%