ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate

C13H10F5NO2S — CID 134655230

IUPACethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(SC(F)(F)F)cc1C(F)F
InChIInChI=1S/C13H10F5NO2S/c1-2-21-11(20)4-7-3-8(6-19)10(22-13(16,17)18)5-9(7)12(14)15/h3,5,12H,2,4H2,1H3
InChIKeyPIHYWDFDZNNRSB-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.21
Rot. Bonds5

About ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134655230) has the molecular formula C13H10F5NO2S and a molecular weight of 339.29 g/mol. Its IUPAC name is ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134655230
Molecular FormulaC13H10F5NO2S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Nameethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(SC(F)(F)F)cc1C(F)F
InChIInChI=1S/C13H10F5NO2S/c1-2-21-11(20)4-7-3-8(6-19)10(22-13(16,17)18)5-9(7)12(14)15/h3,5,12H,2,4H2,1H3
InChIKeyPIHYWDFDZNNRSB-UHFFFAOYSA-N
XLogP4.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653515
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 5-cyano-4-(difluoromethyl)-2-(trifluoromethylsulfanyl)benzoate
CID 134643664
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
CID 134654019
ethyl 2-[2-cyano-4-iodo-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653506
ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655496
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate (CID 134655230) is ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(C#N)c(SC(F)(F)F)cc1C(F)F.
What is the InChIKey of ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is PIHYWDFDZNNRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO2S/c1-2-21-11(20)4-7-3-8(6-19)10(22-13(16,17)18)5-9(7)12(14)15/h3,5,12H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 339.29 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134655230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).