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

C12H9BrF3NO2S — CID 134652743

IUPACethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(SC(F)(F)F)cc(C#N)c1Br
InChIInChI=1S/C12H9BrF3NO2S/c1-2-19-10(18)5-7-3-9(20-12(14,15)16)4-8(6-17)11(7)13/h3-4H,2,5H2,1H3
InChIKeyDDZHNDCNKFTVMU-UHFFFAOYSA-N
MW368.17 g/mol
LogP4.04
Rot. Bonds4

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

ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134652743) has the molecular formula C12H9BrF3NO2S and a molecular weight of 368.17 g/mol. Its IUPAC name is ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134652743
Molecular FormulaC12H9BrF3NO2S
Molecular Weight368.17 g/mol
Exact Mass366.95
IUPAC Nameethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(SC(F)(F)F)cc(C#N)c1Br
InChIInChI=1S/C12H9BrF3NO2S/c1-2-19-10(18)5-7-3-9(20-12(14,15)16)4-8(6-17)11(7)13/h3-4H,2,5H2,1H3
InChIKeyDDZHNDCNKFTVMU-UHFFFAOYSA-N
XLogP4.04
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-cyano-2-methyl-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633014
ethyl 2-[2-cyano-6-methyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134614880
ethyl 2-[3-cyano-2-nitro-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655305
ethyl 2-[2-cyano-6-nitro-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655620
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653026
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
ethyl 2-cyano-6-sulfanyl-4-(trifluoromethylsulfanyl)benzoate
CID 134643335
ethyl 2-[5-cyano-2-iodo-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653515
ethyl 2-[2-cyano-4-iodo-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653506
ethyl 2-[4-cyano-3-methyl-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134633419
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655558
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate (CID 134652743) is ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(SC(F)(F)F)cc(C#N)c1Br.
What is the InChIKey of ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is DDZHNDCNKFTVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2S/c1-2-19-10(18)5-7-3-9(20-12(14,15)16)4-8(6-17)11(7)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 368.17 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134652743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).