ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate

C13H10F5NO3S — CID 134653764

IUPACethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)cc(SC(F)(F)F)c1C#N
InChIInChI=1S/C13H10F5NO3S/c1-2-21-11(20)4-7-3-8(22-12(14)15)5-10(9(7)6-19)23-13(16,17)18/h3,5,12H,2,4H2,1H3
InChIKeyJWMNRAKUBFQRBU-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.88
Rot. Bonds6

About ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134653764) has the molecular formula C13H10F5NO3S and a molecular weight of 355.28 g/mol. Its IUPAC name is ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134653764
Molecular FormulaC13H10F5NO3S
Molecular Weight355.28 g/mol
Exact Mass355.03
IUPAC Nameethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)cc(SC(F)(F)F)c1C#N
InChIInChI=1S/C13H10F5NO3S/c1-2-21-11(20)4-7-3-8(22-12(14)15)5-10(9(7)6-19)23-13(16,17)18/h3,5,12H,2,4H2,1H3
InChIKeyJWMNRAKUBFQRBU-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-[2-cyano-5-(difluoromethoxy)-3-(hydroxymethyl)phenyl]acetate
CID 134654550
ethyl 2-[2-cyano-5-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653670
ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653900
ethyl 2-[2-cyano-5-nitro-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654029
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[2-chloro-3-cyano-5-(difluoromethoxy)phenyl]acetate
CID 134653060
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
methyl 2-[2-cyano-5-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134613957
ethyl 2-[2-cyano-3-(difluoromethoxy)-5-hydroxyphenyl]acetate
CID 134654612
ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655256
ethyl 2-[2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653668
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate (CID 134653764) is ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(OC(F)F)cc(SC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is JWMNRAKUBFQRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F5NO3S/c1-2-21-11(20)4-7-3-8(22-12(14)15)5-10(9(7)6-19)23-13(16,17)18/h3,5,12H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[2-cyano-5-(difluoromethoxy)-3-(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-[2-cyano-5-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134653764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).