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

C4F6O — CID 130027398

IUPAC1,1,1,3,4,4-hexafluorobut-3-en-2-one
SMILESO=C(C(F)=C(F)F)C(F)(F)F
InChIInChI=1S/C4F6O/c5-1(3(6)7)2(11)4(8,9)10
InChIKeyPHEPUOISFCJTRH-UHFFFAOYSA-N
MW178.03 g/mol
LogP2.20
Rot. Bonds1

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

1,1,1,3,4,4-hexafluorobut-3-en-2-one (PubChem CID 130027398) has the molecular formula C4F6O and a molecular weight of 178.03 g/mol. Its IUPAC name is 1,1,1,3,4,4-hexafluorobut-3-en-2-one.

Molecular Properties

Compound Name1,1,1,3,4,4-hexafluorobut-3-en-2-one
PubChem CID130027398
Molecular FormulaC4F6O
Molecular Weight178.03 g/mol
Exact Mass177.99
IUPAC Name1,1,1,3,4,4-hexafluorobut-3-en-2-one
SMILESO=C(C(F)=C(F)F)C(F)(F)F
InChIInChI=1S/C4F6O/c5-1(3(6)7)2(11)4(8,9)10
InChIKeyPHEPUOISFCJTRH-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,4,4-hexafluorobut-3-en-2-one?
The IUPAC name of 1,1,1,3,4,4-hexafluorobut-3-en-2-one (CID 130027398) is 1,1,1,3,4,4-hexafluorobut-3-en-2-one.
What is the SMILES notation for 1,1,1,3,4,4-hexafluorobut-3-en-2-one?
The canonical SMILES for 1,1,1,3,4,4-hexafluorobut-3-en-2-one is O=C(C(F)=C(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,4,4-hexafluorobut-3-en-2-one?
The InChIKey is PHEPUOISFCJTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4F6O/c5-1(3(6)7)2(11)4(8,9)10.
What are the key properties of 1,1,1,3,4,4-hexafluorobut-3-en-2-one?
1,1,1,3,4,4-hexafluorobut-3-en-2-one has a molecular weight of 178.03 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,4,4-hexafluorobut-3-en-2-one is sourced from PubChem (CID 130027398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).