4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol

• ChemBase ID: 99814
• Molecular Formular: C5H6F6O
• Molecular Mass: 196.0909592
• Monoisotopic Mass: 196.03228413
• SMILES: OCCC(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OCCC(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C5H6F6O/c6-4(7,8)3(1-2-12)5(9,10)11/h3,12H,1-2H2
• InChIKey: QVBSTTDILOTTKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol
• IUPAC Traditional name: 4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol
• Synonyms: 1-Hydroxy-4,4,4-trifluoro-3-(trifluoromethyl)butane; 4,4,4-Trifluoro-3-(trifluoromethyl)butan-1-ol 97%

Database IDs

• MDL Number: MFCD00236628
• PubChem SID: 162086061
• PubChem CID: 2777997

CALCULATED PROPERTIES

• Acid pKa: 15.933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6322821
• LogD (pH = 7.4): 1.6322821
• Log P: 1.6322821
• Molar Refractivity: 28.4739 cm^3
• Polarizability: 10.327075 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable