3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene

C7H7F3N4 — CID 123565280

IUPAC3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESFC(F)(F)c1nnc2n1C1CNC2C1
InChIInChI=1S/C7H7F3N4/c8-7(9,10)6-13-12-5-4-1-3(2-11-4)14(5)6/h3-4,11H,1-2H2
InChIKeyXWXWDZITFWPGRB-UHFFFAOYSA-N
MW204.15 g/mol
LogP0.89
Rot. Bonds

About 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene

3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene (PubChem CID 123565280) has the molecular formula C7H7F3N4 and a molecular weight of 204.15 g/mol. Its IUPAC name is 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene.

Molecular Properties

Compound Name3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene
PubChem CID123565280
Molecular FormulaC7H7F3N4
Molecular Weight204.15 g/mol
Exact Mass204.06
IUPAC Name3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene
SMILESFC(F)(F)c1nnc2n1C1CNC2C1
InChIInChI=1S/C7H7F3N4/c8-7(9,10)6-13-12-5-4-1-3(2-11-4)14(5)6/h3-4,11H,1-2H2
InChIKeyXWXWDZITFWPGRB-UHFFFAOYSA-N
XLogP0.89
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.15
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene 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-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene?
The IUPAC name of 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene (CID 123565280) is 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene.
What is the SMILES notation for 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene?
The canonical SMILES for 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene is FC(F)(F)c1nnc2n1C1CNC2C1.
What is the InChIKey of 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene?
The InChIKey is XWXWDZITFWPGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4/c8-7(9,10)6-13-12-5-4-1-3(2-11-4)14(5)6/h3-4,11H,1-2H2.
What are the key properties of 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene?
3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene has a molecular weight of 204.15 g/mol, XLogP of 0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-diene is sourced from PubChem (CID 123565280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).