2,3,3,4,4,4-hexafluorobut-1-en-1-one

C4F6O — CID 54034777

IUPAC2,3,3,4,4,4-hexafluorobut-1-en-1-one
SMILESO=C=C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4F6O/c5-2(1-11)3(6,7)4(8,9)10
InChIKeyLIDHZUBXAMPIOW-UHFFFAOYSA-N
MW178.03 g/mol
LogP1.87
Rot. Bonds1

About 2,3,3,4,4,4-hexafluorobut-1-en-1-one

2,3,3,4,4,4-hexafluorobut-1-en-1-one (PubChem CID 54034777) has the molecular formula C4F6O and a molecular weight of 178.03 g/mol. Its IUPAC name is 2,3,3,4,4,4-hexafluorobut-1-en-1-one.

Molecular Properties

Compound Name2,3,3,4,4,4-hexafluorobut-1-en-1-one
PubChem CID54034777
Molecular FormulaC4F6O
Molecular Weight178.03 g/mol
Exact Mass177.99
IUPAC Name2,3,3,4,4,4-hexafluorobut-1-en-1-one
SMILESO=C=C(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C4F6O/c5-2(1-11)3(6,7)4(8,9)10
InChIKeyLIDHZUBXAMPIOW-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.03
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,3,4,4,4-hexafluorobut-1-en-1-one?
The IUPAC name of 2,3,3,4,4,4-hexafluorobut-1-en-1-one (CID 54034777) is 2,3,3,4,4,4-hexafluorobut-1-en-1-one.
What is the SMILES notation for 2,3,3,4,4,4-hexafluorobut-1-en-1-one?
The canonical SMILES for 2,3,3,4,4,4-hexafluorobut-1-en-1-one is O=C=C(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,3,3,4,4,4-hexafluorobut-1-en-1-one?
The InChIKey is LIDHZUBXAMPIOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6O/c5-2(1-11)3(6,7)4(8,9)10.
What are the key properties of 2,3,3,4,4,4-hexafluorobut-1-en-1-one?
2,3,3,4,4,4-hexafluorobut-1-en-1-one has a molecular weight of 178.03 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,4,4,4-hexafluorobut-1-en-1-one is sourced from PubChem (CID 54034777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).