3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene

C12H14F3NS — CID 58945258

IUPAC3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
SMILESFC(F)(F)Cc1sc2c3c1CCC3CNCC2
InChIInChI=1S/C12H14F3NS/c13-12(14,15)5-10-8-2-1-7-6-16-4-3-9(17-10)11(7)8/h7,16H,1-6H2
InChIKeyVNBFHMQTNCRNKY-UHFFFAOYSA-N
MW261.31 g/mol
LogP3.03
Rot. Bonds1

About 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene

3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene (PubChem CID 58945258) has the molecular formula C12H14F3NS and a molecular weight of 261.31 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
PubChem CID58945258
Molecular FormulaC12H14F3NS
Molecular Weight261.31 g/mol
Exact Mass261.08
IUPAC Name3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene
SMILESFC(F)(F)Cc1sc2c3c1CCC3CNCC2
InChIInChI=1S/C12H14F3NS/c13-12(14,15)5-10-8-2-1-7-6-16-4-3-9(17-10)11(7)8/h7,16H,1-6H2
InChIKeyVNBFHMQTNCRNKY-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The IUPAC name of 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene (CID 58945258) is 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene.
What is the SMILES notation for 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The canonical SMILES for 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene is FC(F)(F)Cc1sc2c3c1CCC3CNCC2.
What is the InChIKey of 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
The InChIKey is VNBFHMQTNCRNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NS/c13-12(14,15)5-10-8-2-1-7-6-16-4-3-9(17-10)11(7)8/h7,16H,1-6H2.
What are the key properties of 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene?
3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene has a molecular weight of 261.31 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene is sourced from PubChem (CID 58945258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).