[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate

C6H4F6O2 — CID 24973302

IUPAC[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate
SMILESCC(=O)O/C(=C\C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-3(13)14-4(6(10,11)12)2-5(7,8)9/h2H,1H3/b4-2-
InChIKeyAKLLQGZSSPIBMP-RQOWECAXSA-N
MW222.08 g/mol
LogP2.56
Rot. Bonds1

About [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate

[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate (PubChem CID 24973302) has the molecular formula C6H4F6O2 and a molecular weight of 222.08 g/mol. Its IUPAC name is [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate
PubChem CID24973302
Molecular FormulaC6H4F6O2
Molecular Weight222.08 g/mol
Exact Mass222.01
IUPAC Name[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate
SMILESCC(=O)O/C(=C\C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H4F6O2/c1-3(13)14-4(6(10,11)12)2-5(7,8)9/h2H,1H3/b4-2-
InChIKeyAKLLQGZSSPIBMP-RQOWECAXSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.08
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate?
The IUPAC name of [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate (CID 24973302) is [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate.
What is the SMILES notation for [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate?
The canonical SMILES for [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate is CC(=O)O/C(=C\C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate?
The InChIKey is AKLLQGZSSPIBMP-RQOWECAXSA-N. The full InChI is InChI=1S/C6H4F6O2/c1-3(13)14-4(6(10,11)12)2-5(7,8)9/h2H,1H3/b4-2-.
What are the key properties of [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate?
[(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate has a molecular weight of 222.08 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,1,1,4,4,4-hexafluorobut-2-en-2-yl] acetate is sourced from PubChem (CID 24973302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).