ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

C17H22F3NO2S — CID 66934398

IUPACethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2sc3c(c2CC1)C(C)(C)CC3C(F)(F)F
InChIInChI=1S/C17H22F3NO2S/c1-4-23-15(22)21-7-5-10-12(6-8-21)24-14-11(17(18,19)20)9-16(2,3)13(10)14/h11H,4-9H2,1-3H3
InChIKeyBLXWHQKBYOTISZ-UHFFFAOYSA-N
MW361.43 g/mol
LogP4.63
Rot. Bonds1

About ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate

ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate (PubChem CID 66934398) has the molecular formula C17H22F3NO2S and a molecular weight of 361.43 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
PubChem CID66934398
Molecular FormulaC17H22F3NO2S
Molecular Weight361.43 g/mol
Exact Mass361.13
IUPAC Nameethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate
SMILESCCOC(=O)N1CCc2sc3c(c2CC1)C(C)(C)CC3C(F)(F)F
InChIInChI=1S/C17H22F3NO2S/c1-4-23-15(22)21-7-5-10-12(6-8-21)24-14-11(17(18,19)20)9-16(2,3)13(10)14/h11H,4-9H2,1-3H3
InChIKeyBLXWHQKBYOTISZ-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The IUPAC name of 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) is ethyl 3,3-dimethyl-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 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The canonical SMILES for ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is CCOC(=O)N1CCc2sc3c(c2CC1)C(C)(C)CC3C(F)(F)F.
What is the InChIKey of ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
The InChIKey is BLXWHQKBYOTISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2S/c1-4-23-15(22)21-7-5-10-12(6-8-21)24-14-11(17(18,19)20)9-16(2,3)13(10)14/h11H,4-9H2,1-3H3.
What are the key properties of ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate?
ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate has a molecular weight of 361.43 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-5-(trifluoromethyl)-7-thia-11-azatricyclo[6.5.0.02,6]trideca-1(8),2(6)-diene-11-carboxylate is sourced from PubChem (CID 66934398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).