4,4,5,5-tetrafluorohex-1-en-1-one

C6H6F4O — CID 91802545

IUPAC4,4,5,5-tetrafluorohex-1-en-1-one
SMILESCC(F)(F)C(F)(F)CC=C=O
InChIInChI=1S/C6H6F4O/c1-5(7,8)6(9,10)3-2-4-11/h2H,3H2,1H3
InChIKeyDTKNBKRISDATNL-UHFFFAOYSA-N
MW170.10 g/mol
LogP2.05
Rot. Bonds3

About 4,4,5,5-tetrafluorohex-1-en-1-one

4,4,5,5-tetrafluorohex-1-en-1-one (PubChem CID 91802545) has the molecular formula C6H6F4O and a molecular weight of 170.10 g/mol. Its IUPAC name is 4,4,5,5-tetrafluorohex-1-en-1-one.

Molecular Properties

Compound Name4,4,5,5-tetrafluorohex-1-en-1-one
PubChem CID91802545
Molecular FormulaC6H6F4O
Molecular Weight170.10 g/mol
Exact Mass170.04
IUPAC Name4,4,5,5-tetrafluorohex-1-en-1-one
SMILESCC(F)(F)C(F)(F)CC=C=O
InChIInChI=1S/C6H6F4O/c1-5(7,8)6(9,10)3-2-4-11/h2H,3H2,1H3
InChIKeyDTKNBKRISDATNL-UHFFFAOYSA-N
XLogP2.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.10
LogP ≤ 52.05
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 4,4,5,5-tetrafluorohex-1-en-1-one?
The IUPAC name of 4,4,5,5-tetrafluorohex-1-en-1-one (CID 91802545) is 4,4,5,5-tetrafluorohex-1-en-1-one.
What is the SMILES notation for 4,4,5,5-tetrafluorohex-1-en-1-one?
The canonical SMILES for 4,4,5,5-tetrafluorohex-1-en-1-one is CC(F)(F)C(F)(F)CC=C=O.
What is the InChIKey of 4,4,5,5-tetrafluorohex-1-en-1-one?
The InChIKey is DTKNBKRISDATNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O/c1-5(7,8)6(9,10)3-2-4-11/h2H,3H2,1H3.
What are the key properties of 4,4,5,5-tetrafluorohex-1-en-1-one?
4,4,5,5-tetrafluorohex-1-en-1-one has a molecular weight of 170.10 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrafluorohex-1-en-1-one is sourced from PubChem (CID 91802545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).