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

• ChemBase ID: 257370
• Molecular Formular: C10H13ClF3N
• Molecular Mass: 239.6651296
• Monoisotopic Mass: 239.06886176
• SMILES: C(c1ccc(CC(N)C)cc1)(F)(F)F.Cl
• Canonical SMILES: CC(Cc1ccc(cc1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C10H12F3N.ClH/c1-7(14)6-8-2-4-9(5-3-8)10(11,12)13;/h2-5,7H,6,14H2,1H3;1H
• InChIKey: KNZJORFGDAWXSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]propan-2-amine hydrochloride
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]propan-2-amine hydrochloride
• Synonyms: 1-[4-(trifluoromethyl)phenyl]propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD03409511
• PubChem SID: 164313280
• PubChem CID: 3083658

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.33670533
• LogD (pH = 7.4): 0.21186726
• Log P: 2.6820989
• Molar Refractivity: 49.6789 cm^3
• Polarizability: 18.338902 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.625

Product Information

• Purity: 95%