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

• ChemBase ID: 266632
• Molecular Formular: C9H10Cl2F3NO
• Molecular Mass: 276.0830096
• Monoisotopic Mass: 275.00915397
• SMILES: C(C(F)(F)F)(c1c(Cl)cccc1)(O)CN.Cl
• Canonical SMILES: NCC(C(F)(F)F)(c1ccccc1Cl)O.Cl
• InChI: InChI=1S/C9H9ClF3NO.ClH/c10-7-4-2-1-3-6(7)8(15,5-14)9(11,12)13;/h1-4,15H,5,14H2;1H
• InChIKey: QGNUUIMSOPLYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209710
• PubChem SID: 164322542
• PubChem CID: 47002757

CALCULATED PROPERTIES

• Acid pKa: 10.395574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8954049
• LogD (pH = 7.4): 0.5270579
• Log P: 1.539202
• Molar Refractivity: 50.6384 cm^3
• Polarizability: 19.308805 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.111

Product Information

• Purity: 95%