4-amino-1,1,1-trifluorobutan-2-ol hydrochloride

• ChemBase ID: 273412
• Molecular Formular: C4H9ClF3NO
• Molecular Mass: 179.5685696
• Monoisotopic Mass: 179.03247625
• SMILES: C(C(CCN)O)(F)(F)F.Cl
• Canonical SMILES: NCCC(C(F)(F)F)O.Cl
• InChI: InChI=1S/C4H8F3NO.ClH/c5-4(6,7)3(9)1-2-8;/h3,9H,1-2,8H2;1H
• InChIKey: QWZKWNOMUHNSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,1,1-trifluorobutan-2-ol hydrochloride
• IUPAC Traditional name: 4-amino-1,1,1-trifluorobutan-2-ol hydrochloride
• Synonyms: 4-amino-1,1,1-trifluorobutan-2-ol hydrochloride

Database IDs

• MDL Number: MFCD18483335
• PubChem SID: 164329322
• PubChem CID: 54592832

CALCULATED PROPERTIES

• Acid pKa: 11.384538
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2519312
• LogD (pH = 7.4): -2.566557
• Log P: -0.4263211
• Molar Refractivity: 26.1968 cm^3
• Polarizability: 9.887214 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.384

Product Information

• Purity: 95%