1,1,1,2,3-pentafluorobutan-2-ol

• ChemBase ID: 110841
• Molecular Formular: C4H5F5O
• Molecular Mass: 164.073916
• Monoisotopic Mass: 164.02605588
• SMILES: CC(F)C(O)(F)C(F)(F)F
• Canonical SMILES: CC(C(C(F)(F)F)(F)O)F
• InChI: InChI=1S/C4H5F5O/c1-2(5)3(6,10)4(7,8)9/h2,10H,1H3
• InChIKey: WIEDRIBSVFPBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3-pentafluorobutan-2-ol
• IUPAC Traditional name: 1,1,1,2,3-pentafluorobutan-2-ol
• Synonyms: PENTAFLUOROBUTANOL-2

Database IDs

• PubChem SID: 162106405
• PubChem CID: 22146004

CALCULATED PROPERTIES

• Acid pKa: 6.3859982
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6314692
• LogD (pH = 7.4): 0.6348287
• Log P: 1.6844978
• Molar Refractivity: 22.487 cm^3
• Polarizability: 8.555831 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05216535

MP Biomedicals Rare Chemical collection