3-amino-1,1,1-trifluoro-2-[3-(trifluoromethyl)phenyl]propan-2-ol hydrochloride

• ChemBase ID: 266714
• Molecular Formular: C10H10ClF6NO
• Molecular Mass: 309.6359192
• Monoisotopic Mass: 309.03551095
• SMILES: C(C(F)(F)F)(c1cc(C(F)(F)F)ccc1)(O)CN.Cl
• Canonical SMILES: NCC(C(F)(F)F)(c1cccc(c1)C(F)(F)F)O.Cl
• InChI: InChI=1S/C10H9F6NO.ClH/c11-9(12,13)7-3-1-2-6(4-7)8(18,5-17)10(14,15)16;/h1-4,18H,5,17H2;1H
• InChIKey: DCGWDCXUUQMAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1,1,1-trifluoro-2-[3-(trifluoromethyl)phenyl]propan-2-ol hydrochloride
• IUPAC Traditional name: 3-amino-1,1,1-trifluoro-2-[3-(trifluoromethyl)phenyl]propan-2-ol hydrochloride
• Synonyms: 3-amino-1,1,1-trifluoro-2-[3-(trifluoromethyl)phenyl]propan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD16040040
• PubChem SID: 164322624
• PubChem CID: 47002805

CALCULATED PROPERTIES

• Acid pKa: 10.477883
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.63909084
• LogD (pH = 7.4): 0.75498646
• Log P: 1.8441128
• Molar Refractivity: 51.8073 cm^3
• Polarizability: 18.911926 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 2.281

Product Information

• Purity: 95%