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

C13H10F5NO3S — CID 134655256

IUPACethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(SC(F)(F)F)ccc(C#N)c1OC(F)F
InChIInChI=1S/C13H10F5NO3S/c1-2-21-10(20)5-8-9(23-13(16,17)18)4-3-7(6-19)11(8)22-12(14)15/h3-4,12H,2,5H2,1H3
InChIKeyZJEKZCDVYUBQCD-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.88
Rot. Bonds6

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

ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134655256) has the molecular formula C13H10F5NO3S and a molecular weight of 355.28 g/mol. Its IUPAC name is ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134655256
Molecular FormulaC13H10F5NO3S
Molecular Weight355.28 g/mol
Exact Mass355.03
IUPAC Nameethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(SC(F)(F)F)ccc(C#N)c1OC(F)F
InChIInChI=1S/C13H10F5NO3S/c1-2-21-10(20)5-8-9(23-13(16,17)18)4-3-7(6-19)11(8)22-12(14)15/h3-4,12H,2,5H2,1H3
InChIKeyZJEKZCDVYUBQCD-UHFFFAOYSA-N
XLogP3.88
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[3-(aminomethyl)-4-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134652163
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653668
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800
ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655496
ethyl 2-[4-cyano-3-formyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653902
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653764
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
ethyl 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate (CID 134655256) is ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1c(SC(F)(F)F)ccc(C#N)c1OC(F)F.
What is the InChIKey of ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is ZJEKZCDVYUBQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO3S/c1-2-21-10(20)5-8-9(23-13(16,17)18)4-3-7(6-19)11(8)22-12(14)15/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 355.28 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134655256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).