1,1,1-trifluoro-3-phenylpropan-2-amine hydrochloride

• ChemBase ID: 813782
• Molecular Formular: C9H11ClF3N
• Molecular Mass: 225.6385496
• Monoisotopic Mass: 225.0532117
• SMILES: Cl.C(C(Cc1ccccc1)N)(F)(F)F
• Canonical SMILES: NC(C(F)(F)F)Cc1ccccc1.Cl
• InChI: InChI=1S/C9H10F3N.ClH/c10-9(11,12)8(13)6-7-4-2-1-3-5-7;/h1-5,8H,6,13H2;1H
• InChIKey: GURZIIAEEFYQTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-phenylpropan-2-amine hydrochloride
• IUPAC Traditional name: 1,1,1-trifluoro-3-phenylpropan-2-amine hydrochloride
• Synonyms: 1,1,1-trifluoro-3-phenylpropan-2-amine hydrochloride

Database IDs

• CAS Number: 330-70-1

CALCULATED PROPERTIES

• Acid pKa: 19.48043
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2585096
• LogD (pH = 7.4): 2.4003932
• Log P: 2.4025388
• Molar Refractivity: 44.4067 cm^3
• Polarizability: 16.543411 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%