3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione

C6H2F6O3 — CID 151340437

IUPAC3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione
SMILESO=C1OC(=O)C(F)(C(F)(F)F)C(F)C1F
InChIInChI=1S/C6H2F6O3/c7-1-2(8)5(9,6(10,11)12)4(14)15-3(1)13/h1-2H
InChIKeyOKIYFSPDCAWKLF-UHFFFAOYSA-N
MW236.07 g/mol
LogP1.02
Rot. Bonds

About 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione

3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione (PubChem CID 151340437) has the molecular formula C6H2F6O3 and a molecular weight of 236.07 g/mol. Its IUPAC name is 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione.

Molecular Properties

Compound Name3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione
PubChem CID151340437
Molecular FormulaC6H2F6O3
Molecular Weight236.07 g/mol
Exact Mass235.99
IUPAC Name3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione
SMILESO=C1OC(=O)C(F)(C(F)(F)F)C(F)C1F
InChIInChI=1S/C6H2F6O3/c7-1-2(8)5(9,6(10,11)12)4(14)15-3(1)13/h1-2H
InChIKeyOKIYFSPDCAWKLF-UHFFFAOYSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.07
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione?
The IUPAC name of 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione (CID 151340437) is 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione.
What is the SMILES notation for 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione?
The canonical SMILES for 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione is O=C1OC(=O)C(F)(C(F)(F)F)C(F)C1F.
What is the InChIKey of 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione?
The InChIKey is OKIYFSPDCAWKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F6O3/c7-1-2(8)5(9,6(10,11)12)4(14)15-3(1)13/h1-2H.
What are the key properties of 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione?
3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione has a molecular weight of 236.07 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-3-(trifluoromethyl)oxane-2,6-dione is sourced from PubChem (CID 151340437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).