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

C15H18F3NO2S — CID 66934179

IUPACethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
SMILESCCOC(=O)N1CCc2sc(CC(F)(F)F)c3c2C(CC3)C1
InChIInChI=1S/C15H18F3NO2S/c1-2-21-14(20)19-6-5-11-13-9(8-19)3-4-10(13)12(22-11)7-15(16,17)18/h9H,2-8H2,1H3
InChIKeyCCKYFXXZIPPRDQ-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.90
Rot. Bonds2

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

ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate (PubChem CID 66934179) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
PubChem CID66934179
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Nameethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
SMILESCCOC(=O)N1CCc2sc(CC(F)(F)F)c3c2C(CC3)C1
InChIInChI=1S/C15H18F3NO2S/c1-2-21-14(20)19-6-5-11-13-9(8-19)3-4-10(13)12(22-11)7-15(16,17)18/h9H,2-8H2,1H3
InChIKeyCCKYFXXZIPPRDQ-UHFFFAOYSA-N
XLogP3.90
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate (CID 66934179) is ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate is CCOC(=O)N1CCc2sc(CC(F)(F)F)c3c2C(CC3)C1.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate?
The InChIKey is CCKYFXXZIPPRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-2-21-14(20)19-6-5-11-13-9(8-19)3-4-10(13)12(22-11)7-15(16,17)18/h9H,2-8H2,1H3.
What are the key properties of ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate?
ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate is sourced from PubChem (CID 66934179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).