3,3,4,4,4-pentafluorobut-1-en-1-one

C4HF5O — CID 154157783

IUPAC3,3,4,4,4-pentafluorobut-1-en-1-one
SMILESO=C=CC(F)(F)C(F)(F)F
InChIInChI=1S/C4HF5O/c5-3(6,1-2-10)4(7,8)9/h1H
InChIKeyWYLFOQWTWAKTLT-UHFFFAOYSA-N
MW160.04 g/mol
LogP1.57
Rot. Bonds1

About 3,3,4,4,4-pentafluorobut-1-en-1-one

3,3,4,4,4-pentafluorobut-1-en-1-one (PubChem CID 154157783) has the molecular formula C4HF5O and a molecular weight of 160.04 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobut-1-en-1-one.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobut-1-en-1-one
PubChem CID154157783
Molecular FormulaC4HF5O
Molecular Weight160.04 g/mol
Exact Mass159.99
IUPAC Name3,3,4,4,4-pentafluorobut-1-en-1-one
SMILESO=C=CC(F)(F)C(F)(F)F
InChIInChI=1S/C4HF5O/c5-3(6,1-2-10)4(7,8)9/h1H
InChIKeyWYLFOQWTWAKTLT-UHFFFAOYSA-N
XLogP1.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.04
LogP ≤ 51.57
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 3,3,4,4,4-pentafluorobut-1-en-1-one?
The IUPAC name of 3,3,4,4,4-pentafluorobut-1-en-1-one (CID 154157783) is 3,3,4,4,4-pentafluorobut-1-en-1-one.
What is the SMILES notation for 3,3,4,4,4-pentafluorobut-1-en-1-one?
The canonical SMILES for 3,3,4,4,4-pentafluorobut-1-en-1-one is O=C=CC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobut-1-en-1-one?
The InChIKey is WYLFOQWTWAKTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF5O/c5-3(6,1-2-10)4(7,8)9/h1H.
What are the key properties of 3,3,4,4,4-pentafluorobut-1-en-1-one?
3,3,4,4,4-pentafluorobut-1-en-1-one has a molecular weight of 160.04 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobut-1-en-1-one is sourced from PubChem (CID 154157783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).