5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

C11H8F3N3O — CID 166139012

IUPAC5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILESO=C1NCCn2c1cc1nc(C(F)(F)F)ccc12
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)9-2-1-7-6(16-9)5-8-10(18)15-3-4-17(7)8/h1-2,5H,3-4H2,(H,15,18)
InChIKeyFUDHROHDDWTABG-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.80
Rot. Bonds

About 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one

5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (PubChem CID 166139012) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
PubChem CID166139012
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one
SMILESO=C1NCCn2c1cc1nc(C(F)(F)F)ccc12
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)9-2-1-7-6(16-9)5-8-10(18)15-3-4-17(7)8/h1-2,5H,3-4H2,(H,15,18)
InChIKeyFUDHROHDDWTABG-UHFFFAOYSA-N
XLogP1.80
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The IUPAC name of 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one (CID 166139012) is 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one.
What is the SMILES notation for 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The canonical SMILES for 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is O=C1NCCn2c1cc1nc(C(F)(F)F)ccc12.
What is the InChIKey of 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
The InChIKey is FUDHROHDDWTABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)9-2-1-7-6(16-9)5-8-10(18)15-3-4-17(7)8/h1-2,5H,3-4H2,(H,15,18).
What are the key properties of 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one?
5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one has a molecular weight of 255.20 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,6,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one is sourced from PubChem (CID 166139012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).