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

C8F12O3 — CID 87925511

IUPAC3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione
SMILESO=C1OC(=O)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C1(F)C(F)(F)F
InChIInChI=1S/C8F12O3/c9-3(6(12,13)14)1(21)23-2(22)4(10,7(15,16)17)5(3,11)8(18,19)20
InChIKeyBOZRBUXPJOSYAX-UHFFFAOYSA-N
MW372.06 g/mol
LogP2.88
Rot. Bonds

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

3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione (PubChem CID 87925511) has the molecular formula C8F12O3 and a molecular weight of 372.06 g/mol. Its IUPAC name is 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione.

Molecular Properties

Compound Name3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione
PubChem CID87925511
Molecular FormulaC8F12O3
Molecular Weight372.06 g/mol
Exact Mass371.97
IUPAC Name3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione
SMILESO=C1OC(=O)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C1(F)C(F)(F)F
InChIInChI=1S/C8F12O3/c9-3(6(12,13)14)1(21)23-2(22)4(10,7(15,16)17)5(3,11)8(18,19)20
InChIKeyBOZRBUXPJOSYAX-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.06
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione?
The IUPAC name of 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione (CID 87925511) is 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione.
What is the SMILES notation for 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione?
The canonical SMILES for 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione is O=C1OC(=O)C(F)(C(F)(F)F)C(F)(C(F)(F)F)C1(F)C(F)(F)F.
What is the InChIKey of 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione?
The InChIKey is BOZRBUXPJOSYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8F12O3/c9-3(6(12,13)14)1(21)23-2(22)4(10,7(15,16)17)5(3,11)8(18,19)20.
What are the key properties of 3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione?
3,4,5-trifluoro-3,4,5-tris(trifluoromethyl)oxane-2,6-dione has a molecular weight of 372.06 g/mol, XLogP of 2.88, 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-3,4,5-tris(trifluoromethyl)oxane-2,6-dione is sourced from PubChem (CID 87925511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).