1,1,1,2,2,3-hexafluorobutane

C4H4F6 — CID 12980435

IUPAC1,1,1,2,2,3-hexafluorobutane
SMILESCC(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H4F6/c1-2(5)3(6,7)4(8,9)10/h2H,1H3
InChIKeyBSRRYOGYBQJAFP-UHFFFAOYSA-N
MW166.06 g/mol
LogP2.54
Rot. Bonds1

About 1,1,1,2,2,3-hexafluorobutane

1,1,1,2,2,3-hexafluorobutane (PubChem CID 12980435) has the molecular formula C4H4F6 and a molecular weight of 166.06 g/mol. Its IUPAC name is 1,1,1,2,2,3-hexafluorobutane.

Molecular Properties

Compound Name1,1,1,2,2,3-hexafluorobutane
PubChem CID12980435
Molecular FormulaC4H4F6
Molecular Weight166.06 g/mol
Exact Mass166.02
IUPAC Name1,1,1,2,2,3-hexafluorobutane
SMILESCC(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H4F6/c1-2(5)3(6,7)4(8,9)10/h2H,1H3
InChIKeyBSRRYOGYBQJAFP-UHFFFAOYSA-N
XLogP2.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.06
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3-hexafluorobutane?
The IUPAC name of 1,1,1,2,2,3-hexafluorobutane (CID 12980435) is 1,1,1,2,2,3-hexafluorobutane.
What is the SMILES notation for 1,1,1,2,2,3-hexafluorobutane?
The canonical SMILES for 1,1,1,2,2,3-hexafluorobutane is CC(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3-hexafluorobutane?
The InChIKey is BSRRYOGYBQJAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F6/c1-2(5)3(6,7)4(8,9)10/h2H,1H3.
What are the key properties of 1,1,1,2,2,3-hexafluorobutane?
1,1,1,2,2,3-hexafluorobutane has a molecular weight of 166.06 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3-hexafluorobutane is sourced from PubChem (CID 12980435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).