ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

C16H20F3NO2S — CID 66934433

IUPACethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2sc3c(c2C(C)C1)CCC3C(F)(F)F
InChIInChI=1S/C16H20F3NO2S/c1-3-22-15(21)20-7-6-12-13(9(2)8-20)10-4-5-11(14(10)23-12)16(17,18)19/h9,11H,3-8H2,1-2H3
InChIKeyNFTSXXZSXMNXSV-UHFFFAOYSA-N
MW347.40 g/mol
LogP4.46
Rot. Bonds1

About ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (PubChem CID 66934433) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
PubChem CID66934433
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Nameethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2sc3c(c2C(C)C1)CCC3C(F)(F)F
InChIInChI=1S/C16H20F3NO2S/c1-3-22-15(21)20-7-6-12-13(9(2)8-20)10-4-5-11(14(10)23-12)16(17,18)19/h9,11H,3-8H2,1-2H3
InChIKeyNFTSXXZSXMNXSV-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate with MolForge

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Related Compounds

2-(1-Trifluoromethyl-vinyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66934025
Ethyl 3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934140
ethyl (7R)-3-(2,2,2-trifluoroacetyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934141
Ethyl 3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934175
ethyl (5R)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934176
ethyl (5S)-3-oxo-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934177
Ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934179
ethyl (7R)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934180
Ethyl 2-(1,1,1-trifluoropropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934183
ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934185
Ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934398
ethyl (5R)-3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
CID 66934399

Frequently Asked Questions

What is the IUPAC name of ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The IUPAC name of ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (CID 66934433) is ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.
What is the SMILES notation for ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The canonical SMILES for ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is CCOC(=O)N1CCc2sc3c(c2C(C)C1)CCC3C(F)(F)F.
What is the InChIKey of ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The InChIKey is NFTSXXZSXMNXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-3-22-15(21)20-7-6-12-13(9(2)8-20)10-4-5-11(14(10)23-12)16(17,18)19/h9,11H,3-8H2,1-2H3.
What are the key properties of ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate has a molecular weight of 347.40 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-methyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is sourced from PubChem (CID 66934433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).