3-amino-2-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol hydrochloride

• ChemBase ID: 266272
• Molecular Formular: C9H10Cl2F3NO
• Molecular Mass: 276.0830096
• Monoisotopic Mass: 275.00915397
• SMILES: C(C(F)(F)F)(c1ccc(cc1)Cl)(O)CN.Cl
• Canonical SMILES: NCC(C(F)(F)F)(c1ccc(cc1)Cl)O.Cl
• InChI: InChI=1S/C9H9ClF3NO.ClH/c10-7-3-1-6(2-4-7)8(15,5-14)9(11,12)13;/h1-4,15H,5,14H2;1H
• InChIKey: BFIJEORGSJQZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol hydrochloride
• IUPAC Traditional name: 3-amino-2-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol hydrochloride
• Synonyms: 3-amino-2-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD15209635
• PubChem SID: 164322182
• PubChem CID: 47002645

CALCULATED PROPERTIES

• Acid pKa: 10.500388
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.91680306
• LogD (pH = 7.4): 0.47044262
• Log P: 1.5844786
• Molar Refractivity: 50.6384 cm^3
• Polarizability: 19.301826 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): 2.111

Product Information

• Purity: 95%