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

C7F10O3 — CID 87925233

IUPAC3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione
SMILESO=C1OC(=O)C(F)(C(F)(F)F)C(F)(F)C1(F)C(F)(F)F
InChIInChI=1S/C7F10O3/c8-3(6(12,13)14)1(18)20-2(19)4(9,5(3,10)11)7(15,16)17
InChIKeyXIGYHUVPPTZARN-UHFFFAOYSA-N
MW322.05 g/mol
LogP2.25
Rot. Bonds

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

3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione (PubChem CID 87925233) has the molecular formula C7F10O3 and a molecular weight of 322.05 g/mol. Its IUPAC name is 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione.

Molecular Properties

Compound Name3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione
PubChem CID87925233
Molecular FormulaC7F10O3
Molecular Weight322.05 g/mol
Exact Mass321.97
IUPAC Name3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione
SMILESO=C1OC(=O)C(F)(C(F)(F)F)C(F)(F)C1(F)C(F)(F)F
InChIInChI=1S/C7F10O3/c8-3(6(12,13)14)1(18)20-2(19)4(9,5(3,10)11)7(15,16)17
InChIKeyXIGYHUVPPTZARN-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.05
LogP ≤ 52.25
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 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione?
The IUPAC name of 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione (CID 87925233) is 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione.
What is the SMILES notation for 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione?
The canonical SMILES for 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione is O=C1OC(=O)C(F)(C(F)(F)F)C(F)(F)C1(F)C(F)(F)F.
What is the InChIKey of 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione?
The InChIKey is XIGYHUVPPTZARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F10O3/c8-3(6(12,13)14)1(18)20-2(19)4(9,5(3,10)11)7(15,16)17.
What are the key properties of 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione?
3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione has a molecular weight of 322.05 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,5-tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione is sourced from PubChem (CID 87925233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).