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

C6HF7O3 — CID 151701372

IUPAC3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione
SMILESO=C1OC(=O)C(F)(F)C(F)(F)C1C(F)(F)F
InChIInChI=1S/C6HF7O3/c7-4(8)1(6(11,12)13)2(14)16-3(15)5(4,9)10/h1H
InChIKeyRERAZSCGYBCATG-UHFFFAOYSA-N
MW254.06 g/mol
LogP1.52
Rot. Bonds

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

3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione (PubChem CID 151701372) has the molecular formula C6HF7O3 and a molecular weight of 254.06 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione
PubChem CID151701372
Molecular FormulaC6HF7O3
Molecular Weight254.06 g/mol
Exact Mass253.98
IUPAC Name3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione
SMILESO=C1OC(=O)C(F)(F)C(F)(F)C1C(F)(F)F
InChIInChI=1S/C6HF7O3/c7-4(8)1(6(11,12)13)2(14)16-3(15)5(4,9)10/h1H
InChIKeyRERAZSCGYBCATG-UHFFFAOYSA-N
XLogP1.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.06
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione?
The IUPAC name of 3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione (CID 151701372) is 3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione.
What is the SMILES notation for 3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione?
The canonical SMILES for 3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione is O=C1OC(=O)C(F)(F)C(F)(F)C1C(F)(F)F.
What is the InChIKey of 3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione?
The InChIKey is RERAZSCGYBCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HF7O3/c7-4(8)1(6(11,12)13)2(14)16-3(15)5(4,9)10/h1H.
What are the key properties of 3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione?
3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione has a molecular weight of 254.06 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-5-(trifluoromethyl)oxane-2,6-dione is sourced from PubChem (CID 151701372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).