3-amino-1,1,1-trifluoro-3-phenylpropan-2-ol hydrochloride

• ChemBase ID: 254771
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(C(C(c1ccccc1)N)O)(F)(F)F.Cl
• Canonical SMILES: NC(C(C(F)(F)F)O)c1ccccc1.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6;/h1-5,7-8,14H,13H2;1H
• InChIKey: ZITIUPYSMDLPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09863370
• PubChem SID: 164310681
• PubChem CID: 42933722

CALCULATED PROPERTIES

• Acid pKa: 10.935018
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3994269
• LogD (pH = 7.4): -0.03606282
• Log P: 1.4835426
• Molar Refractivity: 45.6142 cm^3
• Polarizability: 17.319319 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 1.261

Product Information

• Purity: 95%