ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate

C12H9F4NO2S — CID 134655187

IUPACethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(F)cc(C#N)cc1SC(F)(F)F
InChIInChI=1S/C12H9F4NO2S/c1-2-19-11(18)5-8-9(13)3-7(6-17)4-10(8)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyFMEZCLXJDPROMW-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.41
Rot. Bonds4

About ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate

ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134655187) has the molecular formula C12H9F4NO2S and a molecular weight of 307.27 g/mol. Its IUPAC name is ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134655187
Molecular FormulaC12H9F4NO2S
Molecular Weight307.27 g/mol
Exact Mass307.03
IUPAC Nameethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(F)cc(C#N)cc1SC(F)(F)F
InChIInChI=1S/C12H9F4NO2S/c1-2-19-11(18)5-8-9(13)3-7(6-17)4-10(8)20-12(14,15)16/h3-4H,2,5H2,1H3
InChIKeyFMEZCLXJDPROMW-UHFFFAOYSA-N
XLogP3.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-cyano-4-hydroxy-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655496
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[4-(aminomethyl)-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654917
ethyl 2-[6-cyano-2-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653995
ethyl 2-[2-cyano-5-ethyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653670
ethyl 2-[2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653668
ethyl 2-[2-cyano-4-iodo-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653506
ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653515
ethyl 2-[2-cyano-6-methyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134614880
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-(5-cyano-2-fluoro-3-methylphenyl)acetate
CID 134633593
ethyl 2-[2-cyano-5-formyl-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653900

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate (CID 134655187) is ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1c(F)cc(C#N)cc1SC(F)(F)F.
What is the InChIKey of ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is FMEZCLXJDPROMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO2S/c1-2-19-11(18)5-8-9(13)3-7(6-17)4-10(8)20-12(14,15)16/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 307.27 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-2-fluoro-6-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134655187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).