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

• ChemBase ID: 268249
• Molecular Formular: C9H11ClF3NO
• Molecular Mass: 241.6379496
• Monoisotopic Mass: 241.04812632
• SMILES: C(C(F)(F)F)(c1ccccc1)(O)CN.Cl
• Canonical SMILES: NCC(C(F)(F)F)(c1ccccc1)O.Cl
• InChI: InChI=1S/C9H10F3NO.ClH/c10-9(11,12)8(14,6-13)7-4-2-1-3-5-7;/h1-5,14H,6,13H2;1H
• InChIKey: SQHUFJXWRGURQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16617240
• PubChem SID: 164324159
• PubChem CID: 47003261

CALCULATED PROPERTIES

• Acid pKa: 10.522335
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.523686
• LogD (pH = 7.4): -0.14136304
• Log P: 0.9957342
• Molar Refractivity: 45.8336 cm^3
• Polarizability: 17.316545 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.398

Product Information

• Purity: 95%