hexafluoropropane-2,2-diol

• ChemBase ID: 2632
• Molecular Formular: C3H2F6O2
• Molecular Mass: 184.0371992
• Monoisotopic Mass: 183.99589862
• SMILES: OC(O)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)(C(F)(F)F)O
• InChI: InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H
• InChIKey: AKVXSYUWYXOLMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexafluoropropane-2,2-diol
• IUPAC Traditional name: @hexafluoroacetone hydrate
• Synonyms: Hexafluoroacetone Hydrate

Database IDs

• PubChem SID: 46505462; 160966081
• PubChem CID: 69617

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.9890656
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6252858
• LogD (pH = 7.4): -1.5888027
• Log P: 1.2616985
• Molar Refractivity: 20.299 cm^3
• Polarizability: 7.8783884 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.85
• LOG S: -2.44
• Solubility (Water): 6.69e-01 g/l

DETAILS

DrugBank - DB02922

Drug information: experimental