3,3,4,4-tetrafluorobutan-2-ol

• ChemBase ID: 107834
• Molecular Formular: C4H6F4O
• Molecular Mass: 146.0834528
• Monoisotopic Mass: 146.03547769
• SMILES: CC(O)C(F)(F)C(F)F
• Canonical SMILES: CC(C(C(F)F)(F)F)O
• InChI: InChI=1S/C4H6F4O/c1-2(9)4(7,8)3(5)6/h2-3,9H,1H3
• InChIKey: UPMGUZUMWYWMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4-tetrafluorobutan-2-ol
• IUPAC Traditional name: 3,3,4,4-tetrafluorobutan-2-ol
• Synonyms: 2,2,3,3-TETRAFLUORO-1-METHYLPROPANOL-1

Database IDs

• CAS Number: 17425-25-1
• PubChem SID: 162093537
• PubChem CID: 28533

CALCULATED PROPERTIES

• Acid pKa: 12.640151
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0649763
• LogD (pH = 7.4): 1.064974
• Log P: 1.0649765
• Molar Refractivity: 21.9085 cm^3
• Polarizability: 8.453167 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205176

MP Biomedicals Rare Chemical collection