3,3,4,4-tetrafluoro-2-methylbutan-2-ol

• ChemBase ID: 108320
• Molecular Formular: C5H8F4O
• Molecular Mass: 160.1100328
• Monoisotopic Mass: 160.05112776
• SMILES: CC(C)(O)C(F)(F)C(F)F
• Canonical SMILES: FC(C(C(O)(C)C)(F)F)F
• InChI: InChI=1S/C5H8F4O/c1-4(2,10)5(8,9)3(6)7/h3,10H,1-2H3
• InChIKey: NCMPMCXQKBZXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4-tetrafluoro-2-methylbutan-2-ol
• IUPAC Traditional name: 3,3,4,4-tetrafluoro-2-methylbutan-2-ol
• Synonyms: 2,2,3,3-TETRAFLURO-1,1-DIMTHYLPROPANOL

Database IDs

• CAS Number: 29553-26-2
• PubChem SID: 162094113
• PubChem CID: 34628

CALCULATED PROPERTIES

• Acid pKa: 12.57492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.345553
• LogD (pH = 7.4): 1.3455502
• Log P: 1.345553
• Molar Refractivity: 26.5467 cm^3
• Polarizability: 10.153621 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206917

MP Biomedicals Rare Chemical collection