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

C4H4F6O2 — CID 131551760

IUPAC1,1,1,4,4,4-hexafluorobutane-2,2-diol
SMILESOC(O)(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O2/c5-3(6,7)1-2(11,12)4(8,9)10/h11-12H,1H2
InChIKeyVTWOEWWPTCRJEC-UHFFFAOYSA-N
MW198.06 g/mol
LogP1.18
Rot. Bonds1

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

1,1,1,4,4,4-hexafluorobutane-2,2-diol (PubChem CID 131551760) has the molecular formula C4H4F6O2 and a molecular weight of 198.06 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutane-2,2-diol.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutane-2,2-diol
PubChem CID131551760
Molecular FormulaC4H4F6O2
Molecular Weight198.06 g/mol
Exact Mass198.01
IUPAC Name1,1,1,4,4,4-hexafluorobutane-2,2-diol
SMILESOC(O)(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O2/c5-3(6,7)1-2(11,12)4(8,9)10/h11-12H,1H2
InChIKeyVTWOEWWPTCRJEC-UHFFFAOYSA-N
XLogP1.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.06
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,2-diol?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutane-2,2-diol (CID 131551760) is 1,1,1,4,4,4-hexafluorobutane-2,2-diol.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutane-2,2-diol?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutane-2,2-diol is OC(O)(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutane-2,2-diol?
The InChIKey is VTWOEWWPTCRJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O2/c5-3(6,7)1-2(11,12)4(8,9)10/h11-12H,1H2.
What are the key properties of 1,1,1,4,4,4-hexafluorobutane-2,2-diol?
1,1,1,4,4,4-hexafluorobutane-2,2-diol has a molecular weight of 198.06 g/mol, XLogP of 1.18, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutane-2,2-diol is sourced from PubChem (CID 131551760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).