1,2,2,3,3,4-hexafluorobutane-1,1-diol

C4H4F6O2 — CID 87867427

IUPAC1,2,2,3,3,4-hexafluorobutane-1,1-diol
SMILESOC(O)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C4H4F6O2/c5-1-2(6,7)3(8,9)4(10,11)12/h11-12H,1H2
InChIKeyGTVIVYGABHJRBS-UHFFFAOYSA-N
MW198.06 g/mol
LogP0.83
Rot. Bonds3

About 1,2,2,3,3,4-hexafluorobutane-1,1-diol

1,2,2,3,3,4-hexafluorobutane-1,1-diol (PubChem CID 87867427) has the molecular formula C4H4F6O2 and a molecular weight of 198.06 g/mol. Its IUPAC name is 1,2,2,3,3,4-hexafluorobutane-1,1-diol.

Molecular Properties

Compound Name1,2,2,3,3,4-hexafluorobutane-1,1-diol
PubChem CID87867427
Molecular FormulaC4H4F6O2
Molecular Weight198.06 g/mol
Exact Mass198.01
IUPAC Name1,2,2,3,3,4-hexafluorobutane-1,1-diol
SMILESOC(O)(F)C(F)(F)C(F)(F)CF
InChIInChI=1S/C4H4F6O2/c5-1-2(6,7)3(8,9)4(10,11)12/h11-12H,1H2
InChIKeyGTVIVYGABHJRBS-UHFFFAOYSA-N
XLogP0.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.06
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4-hexafluorobutane-1,1-diol?
The IUPAC name of 1,2,2,3,3,4-hexafluorobutane-1,1-diol (CID 87867427) is 1,2,2,3,3,4-hexafluorobutane-1,1-diol.
What is the SMILES notation for 1,2,2,3,3,4-hexafluorobutane-1,1-diol?
The canonical SMILES for 1,2,2,3,3,4-hexafluorobutane-1,1-diol is OC(O)(F)C(F)(F)C(F)(F)CF.
What is the InChIKey of 1,2,2,3,3,4-hexafluorobutane-1,1-diol?
The InChIKey is GTVIVYGABHJRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O2/c5-1-2(6,7)3(8,9)4(10,11)12/h11-12H,1H2.
What are the key properties of 1,2,2,3,3,4-hexafluorobutane-1,1-diol?
1,2,2,3,3,4-hexafluorobutane-1,1-diol has a molecular weight of 198.06 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4-hexafluorobutane-1,1-diol is sourced from PubChem (CID 87867427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).