1,1,1,4,4,4-hexafluorobutan-2-ol

C4H4F6O — CID 12583897

IUPAC1,1,1,4,4,4-hexafluorobutan-2-ol
SMILESOC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O/c5-3(6,7)1-2(11)4(8,9)10/h2,11H,1H2
InChIKeyLYOKJASWBJVZPX-UHFFFAOYSA-N
MW182.06 g/mol
LogP1.86
Rot. Bonds1

About 1,1,1,4,4,4-hexafluorobutan-2-ol

1,1,1,4,4,4-hexafluorobutan-2-ol (PubChem CID 12583897) has the molecular formula C4H4F6O and a molecular weight of 182.06 g/mol. Its IUPAC name is 1,1,1,4,4,4-hexafluorobutan-2-ol.

Molecular Properties

Compound Name1,1,1,4,4,4-hexafluorobutan-2-ol
PubChem CID12583897
Molecular FormulaC4H4F6O
Molecular Weight182.06 g/mol
Exact Mass182.02
IUPAC Name1,1,1,4,4,4-hexafluorobutan-2-ol
SMILESOC(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C4H4F6O/c5-3(6,7)1-2(11)4(8,9)10/h2,11H,1H2
InChIKeyLYOKJASWBJVZPX-UHFFFAOYSA-N
XLogP1.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.06
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,4,4,4-hexafluorobutan-2-ol?
The IUPAC name of 1,1,1,4,4,4-hexafluorobutan-2-ol (CID 12583897) is 1,1,1,4,4,4-hexafluorobutan-2-ol.
What is the SMILES notation for 1,1,1,4,4,4-hexafluorobutan-2-ol?
The canonical SMILES for 1,1,1,4,4,4-hexafluorobutan-2-ol is OC(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,4,4,4-hexafluorobutan-2-ol?
The InChIKey is LYOKJASWBJVZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6O/c5-3(6,7)1-2(11)4(8,9)10/h2,11H,1H2.
What are the key properties of 1,1,1,4,4,4-hexafluorobutan-2-ol?
1,1,1,4,4,4-hexafluorobutan-2-ol has a molecular weight of 182.06 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,4,4,4-hexafluorobutan-2-ol is sourced from PubChem (CID 12583897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).