5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

C11H8F3N3O — CID 70008451

IUPAC5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESO=C1C=CC2=CN=C(C(F)(F)F)N3CCC(=C23)N1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)10-15-5-6-1-2-8(18)16-7-3-4-17(10)9(6)7/h1-2,5H,3-4H2,(H,16,18)
InChIKeyDPEVIEKGYIFOMM-UHFFFAOYSA-N
MW255.20 g/mol
LogP1.45
Rot. Bonds

About 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one

5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (PubChem CID 70008451) has the molecular formula C11H8F3N3O and a molecular weight of 255.20 g/mol. Its IUPAC name is 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
PubChem CID70008451
Molecular FormulaC11H8F3N3O
Molecular Weight255.20 g/mol
Exact Mass255.06
IUPAC Name5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one
SMILESO=C1C=CC2=CN=C(C(F)(F)F)N3CCC(=C23)N1
InChIInChI=1S/C11H8F3N3O/c12-11(13,14)10-15-5-6-1-2-8(18)16-7-3-4-17(10)9(6)7/h1-2,5H,3-4H2,(H,16,18)
InChIKeyDPEVIEKGYIFOMM-UHFFFAOYSA-N
XLogP1.45
TPSA44.70 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 ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-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 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The IUPAC name of 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one (CID 70008451) is 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The canonical SMILES for 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is O=C1C=CC2=CN=C(C(F)(F)F)N3CCC(=C23)N1.
What is the InChIKey of 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
The InChIKey is DPEVIEKGYIFOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O/c12-11(13,14)10-15-5-6-1-2-8(18)16-7-3-4-17(10)9(6)7/h1-2,5H,3-4H2,(H,16,18).
What are the key properties of 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one?
5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one has a molecular weight of 255.20 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-4,6,12-triazatricyclo[6.4.1.04,13]trideca-1(13),5,7,9-tetraen-11-one is sourced from PubChem (CID 70008451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).