3,3,4,4-tetrafluorooxane-2,6-dione

C5H2F4O3 — CID 87414431

IUPAC3,3,4,4-tetrafluorooxane-2,6-dione
SMILESO=C1CC(F)(F)C(F)(F)C(=O)O1
InChIInChI=1S/C5H2F4O3/c6-4(7)1-2(10)12-3(11)5(4,8)9/h1H2
InChIKeyFIGBGBANUYVHRE-UHFFFAOYSA-N
MW186.06 g/mol
LogP0.73
Rot. Bonds

About 3,3,4,4-tetrafluorooxane-2,6-dione

3,3,4,4-tetrafluorooxane-2,6-dione (PubChem CID 87414431) has the molecular formula C5H2F4O3 and a molecular weight of 186.06 g/mol. Its IUPAC name is 3,3,4,4-tetrafluorooxane-2,6-dione.

Molecular Properties

Compound Name3,3,4,4-tetrafluorooxane-2,6-dione
PubChem CID87414431
Molecular FormulaC5H2F4O3
Molecular Weight186.06 g/mol
Exact Mass185.99
IUPAC Name3,3,4,4-tetrafluorooxane-2,6-dione
SMILESO=C1CC(F)(F)C(F)(F)C(=O)O1
InChIInChI=1S/C5H2F4O3/c6-4(7)1-2(10)12-3(11)5(4,8)9/h1H2
InChIKeyFIGBGBANUYVHRE-UHFFFAOYSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.06
LogP ≤ 50.73
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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Related Compounds

3,3,4,4,5,5-hexafluorodihydro-2H-pyran-2,6(3H)-dione
CID 78995
3,3-Difluorooxane-2,6-dione
CID 53956637
4-(Pentafluoroethyl)oxane-2,6-dione
CID 54499458
4,4-Difluorooxane-2,6-dione
CID 89119356
3,3,4,4,5,5-Hexafluorooxan-2-one
CID 21732396
Perfluoro-delta-valerolactone
CID 21322078
3-Fluorooxane-2,6-dione
CID 54070432
3,3-Difluorooxan-2-one
CID 66730031
3,4,4,5-Tetrafluoro-3,5-bis(trifluoromethyl)oxane-2,6-dione
CID 87925233
3,3,4,5,5-Pentafluoro-4-(trifluoromethyl)oxane-2,6-dione
CID 87925303
3,3,4,4,5-Pentafluoro-5-(trifluoromethyl)oxane-2,6-dione
CID 87925471
3,4-Difluorooxane-2,6-dione
CID 88750979

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetrafluorooxane-2,6-dione?
The IUPAC name of 3,3,4,4-tetrafluorooxane-2,6-dione (CID 87414431) is 3,3,4,4-tetrafluorooxane-2,6-dione.
What is the SMILES notation for 3,3,4,4-tetrafluorooxane-2,6-dione?
The canonical SMILES for 3,3,4,4-tetrafluorooxane-2,6-dione is O=C1CC(F)(F)C(F)(F)C(=O)O1.
What is the InChIKey of 3,3,4,4-tetrafluorooxane-2,6-dione?
The InChIKey is FIGBGBANUYVHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2F4O3/c6-4(7)1-2(10)12-3(11)5(4,8)9/h1H2.
What are the key properties of 3,3,4,4-tetrafluorooxane-2,6-dione?
3,3,4,4-tetrafluorooxane-2,6-dione has a molecular weight of 186.06 g/mol, XLogP of 0.73, 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-tetrafluorooxane-2,6-dione is sourced from PubChem (CID 87414431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).