ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate

C13H9F6NO3S — CID 134654117

IUPACethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(OC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C13H9F6NO3S/c1-2-22-10(21)5-8-7(6-20)3-4-9(23-12(14,15)16)11(8)24-13(17,18)19/h3-4H,2,5H2,1H3
InChIKeyRAEMVSCXMUGKNU-UHFFFAOYSA-N
MW373.27 g/mol
LogP4.17
Rot. Bonds5

About ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134654117) has the molecular formula C13H9F6NO3S and a molecular weight of 373.27 g/mol. Its IUPAC name is ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134654117
Molecular FormulaC13H9F6NO3S
Molecular Weight373.27 g/mol
Exact Mass373.02
IUPAC Nameethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(OC(F)(F)F)c1SC(F)(F)F
InChIInChI=1S/C13H9F6NO3S/c1-2-22-10(21)5-8-7(6-20)3-4-9(23-12(14,15)16)11(8)24-13(17,18)19/h3-4H,2,5H2,1H3
InChIKeyRAEMVSCXMUGKNU-UHFFFAOYSA-N
XLogP4.17
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(aminomethyl)-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652353
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
ethyl 2-[2-chloro-3-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134653312
ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633419
ethyl 2-[2-(aminomethyl)-4-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652074
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[2-cyano-4-methoxy-6-(trifluoromethoxy)phenyl]acetate
CID 134655313
ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653902
ethyl 2-[2-cyano-6-methyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134614880
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
ethyl 2-[4-(aminomethyl)-2-cyano-6-(trifluoromethoxy)phenyl]acetate
CID 134652064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate (CID 134654117) is ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1c(C#N)ccc(OC(F)(F)F)c1SC(F)(F)F.
What is the InChIKey of ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is RAEMVSCXMUGKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO3S/c1-2-22-10(21)5-8-7(6-20)3-4-9(23-12(14,15)16)11(8)24-13(17,18)19/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 373.27 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-cyano-3-(trifluoromethoxy)-2-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134654117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).