1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C11F12O3 — CID 139919656

IUPAC1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2(F)C3(F)C(C(F)(F)F)=C(C(F)(F)F)C(F)(C3(F)F)C12F
InChIInChI=1S/C11F12O3/c12-5-1(9(16,17)18)2(10(19,20)21)6(13,11(5,22)23)8(15)4(25)26-3(24)7(5,8)14
InChIKeyRZKJWGPVAXIOQJ-UHFFFAOYSA-N
MW408.09 g/mol
LogP2.99
Rot. Bonds

About 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 139919656) has the molecular formula C11F12O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID139919656
Molecular FormulaC11F12O3
Molecular Weight408.09 g/mol
Exact Mass407.97
IUPAC Name1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1OC(=O)C2(F)C3(F)C(C(F)(F)F)=C(C(F)(F)F)C(F)(C3(F)F)C12F
InChIInChI=1S/C11F12O3/c12-5-1(9(16,17)18)2(10(19,20)21)6(13,11(5,22)23)8(15)4(25)26-3(24)7(5,8)14
InChIKeyRZKJWGPVAXIOQJ-UHFFFAOYSA-N
XLogP2.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 139919656) is 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1OC(=O)C2(F)C3(F)C(C(F)(F)F)=C(C(F)(F)F)C(F)(C3(F)F)C12F.
What is the InChIKey of 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RZKJWGPVAXIOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11F12O3/c12-5-1(9(16,17)18)2(10(19,20)21)6(13,11(5,22)23)8(15)4(25)26-3(24)7(5,8)14.
What are the key properties of 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 408.09 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6,7,10,10-hexafluoro-8,9-bis(trifluoromethyl)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 139919656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).