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

C13H11BrF3NO2S — CID 134653026

IUPACethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(SC(F)(F)F)c(CBr)cc1C#N
InChIInChI=1S/C13H11BrF3NO2S/c1-2-20-12(19)5-8-4-11(21-13(15,16)17)9(6-14)3-10(8)7-18/h3-4H,2,5-6H2,1H3
InChIKeyQEXCTMOZWXHION-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.17
Rot. Bonds5

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

ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134653026) has the molecular formula C13H11BrF3NO2S and a molecular weight of 382.20 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134653026
Molecular FormulaC13H11BrF3NO2S
Molecular Weight382.20 g/mol
Exact Mass380.96
IUPAC Nameethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(SC(F)(F)F)c(CBr)cc1C#N
InChIInChI=1S/C13H11BrF3NO2S/c1-2-20-12(19)5-8-4-11(21-13(15,16)17)9(6-14)3-10(8)7-18/h3-4H,2,5-6H2,1H3
InChIKeyQEXCTMOZWXHION-UHFFFAOYSA-N
XLogP4.17
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-[5-cyano-2-(difluoromethyl)-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655230
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
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-[5-(bromomethyl)-2-cyano-4-sulfanylphenyl]acetate
CID 134652890
ethyl 2-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134644635
ethyl 2-[2-bromo-3-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134652743
ethyl 2-[2-(bromomethyl)-5-cyano-4-hydroxyphenyl]acetate
CID 134652854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate (CID 134653026) is ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate is CCOC(=O)Cc1cc(SC(F)(F)F)c(CBr)cc1C#N.
What is the InChIKey of ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is QEXCTMOZWXHION-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO2S/c1-2-20-12(19)5-8-4-11(21-13(15,16)17)9(6-14)3-10(8)7-18/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate?
ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 382.20 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134653026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).