4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C13H11F5N2O2 — CID 138008650

IUPAC4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1CC(F)(F)F)c1cc(F)cc(F)c1O2
InChIInChI=1S/C13H11F5N2O2/c1-12-4-9(19-11(21)20(12)5-13(16,17)18)7-2-6(14)3-8(15)10(7)22-12/h2-3,9H,4-5H2,1H3,(H,19,21)
InChIKeyFADCJSPJAXCEIO-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.09
Rot. Bonds1

About 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 138008650) has the molecular formula C13H11F5N2O2 and a molecular weight of 322.23 g/mol. Its IUPAC name is 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID138008650
Molecular FormulaC13H11F5N2O2
Molecular Weight322.23 g/mol
Exact Mass322.07
IUPAC Name4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCC12CC(NC(=O)N1CC(F)(F)F)c1cc(F)cc(F)c1O2
InChIInChI=1S/C13H11F5N2O2/c1-12-4-9(19-11(21)20(12)5-13(16,17)18)7-2-6(14)3-8(15)10(7)22-12/h2-3,9H,4-5H2,1H3,(H,19,21)
InChIKeyFADCJSPJAXCEIO-UHFFFAOYSA-N
XLogP3.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one 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 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 138008650) is 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.
What is the SMILES notation for 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CC12CC(NC(=O)N1CC(F)(F)F)c1cc(F)cc(F)c1O2.
What is the InChIKey of 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is FADCJSPJAXCEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2O2/c1-12-4-9(19-11(21)20(12)5-13(16,17)18)7-2-6(14)3-8(15)10(7)22-12/h2-3,9H,4-5H2,1H3,(H,19,21).
What are the key properties of 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 322.23 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-9-methyl-10-(2,2,2-trifluoroethyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 138008650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).