5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene

C12H14F3NS — CID 58945260

IUPAC5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
SMILESFC(F)(F)C1CCc2c1sc1c2CCNCC1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)9-2-1-8-7-3-5-16-6-4-10(7)17-11(8)9/h9,16H,1-6H2
InChIKeyLQDGSDOLFRKKNH-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.03
Rot. Bonds

About 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene

5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene (PubChem CID 58945260) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene.

Molecular Properties

Compound Name5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
PubChem CID58945260
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene
SMILESFC(F)(F)C1CCc2c1sc1c2CCNCC1
InChIInChI=1S/C12H14F3NS/c13-12(14,15)9-2-1-8-7-3-5-16-6-4-10(7)17-11(8)9/h9,16H,1-6H2
InChIKeyLQDGSDOLFRKKNH-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-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 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The IUPAC name of 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene (CID 58945260) is 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene.
What is the SMILES notation for 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The canonical SMILES for 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene is FC(F)(F)C1CCc2c1sc1c2CCNCC1.
What is the InChIKey of 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
The InChIKey is LQDGSDOLFRKKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c13-12(14,15)9-2-1-8-7-3-5-16-6-4-10(7)17-11(8)9/h9,16H,1-6H2.
What are the key properties of 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene?
5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene has a molecular weight of 261.31 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene is sourced from PubChem (CID 58945260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).