1,1,1-trifluoro-3,3-dimethylbutan-2-ol

• ChemBase ID: 242477
• Molecular Formular: C6H11F3O
• Molecular Mass: 156.1461496
• Monoisotopic Mass: 156.07619963
• SMILES: C(C(C(C)(C)C)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C6H11F3O/c1-5(2,3)4(10)6(7,8)9/h4,10H,1-3H3
• InChIKey: WNVPWDLBCRTOGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3,3-dimethylbutan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3,3-dimethylbutan-2-ol
• Synonyms: 1,1,1-trifluoro-3,3-dimethylbutan-2-ol

Database IDs

• MDL Number: MFCD00462513
• PubChem SID: 164298387
• PubChem CID: 10866578

CALCULATED PROPERTIES

• Acid pKa: 11.170748
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1185894
• LogD (pH = 7.4): 2.1185167
• Log P: 2.1185904
• Molar Refractivity: 31.5239 cm^3
• Polarizability: 11.900999 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.665

Product Information

• Purity: 95%