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

• ChemBase ID: 243803
• Molecular Formular: C4H9ClF3NO
• Molecular Mass: 179.5685696
• Monoisotopic Mass: 179.03247625
• SMILES: C(C(O)(CN)C)(F)(F)F.Cl
• Canonical SMILES: NCC(C(F)(F)F)(O)C.Cl
• InChI: InChI=1S/C4H8F3NO.ClH/c1-3(9,2-8)4(5,6)7;/h9H,2,8H2,1H3;1H
• InChIKey: NYMNLWVSNZJVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628380
• PubChem SID: 164299713
• PubChem CID: 71757351

CALCULATED PROPERTIES

• Acid pKa: 11.212693
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.9938898
• LogD (pH = 7.4): -1.9576409
• Log P: -0.2511993
• Molar Refractivity: 25.9696 cm^3
• Polarizability: 9.887294 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.063

Product Information

• Purity: 95%