methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate

C11H7BrF3NO2S — CID 134634151

IUPACmethyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(SC(F)(F)F)c(C#N)c1Br
InChIInChI=1S/C11H7BrF3NO2S/c1-18-9(17)4-6-2-3-8(19-11(13,14)15)7(5-16)10(6)12/h2-3H,4H2,1H3
InChIKeyANNTVPQMOWKUNJ-UHFFFAOYSA-N
MW354.15 g/mol
LogP3.65
Rot. Bonds3

About methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate

methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134634151) has the molecular formula C11H7BrF3NO2S and a molecular weight of 354.15 g/mol. Its IUPAC name is methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134634151
Molecular FormulaC11H7BrF3NO2S
Molecular Weight354.15 g/mol
Exact Mass352.93
IUPAC Namemethyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(SC(F)(F)F)c(C#N)c1Br
InChIInChI=1S/C11H7BrF3NO2S/c1-18-9(17)4-6-2-3-8(19-11(13,14)15)7(5-16)10(6)12/h2-3H,4H2,1H3
InChIKeyANNTVPQMOWKUNJ-UHFFFAOYSA-N
XLogP3.65
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.15
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
CID 134634152
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635169
methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635282
ethyl 2-[2-cyano-3-ethyl-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653668
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
CID 134648191
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
ethyl 2-cyano-3-ethyl-6-(trifluoromethylsulfanyl)benzoate
CID 134645261
methyl 2-[3-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate (CID 134634151) is methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate is COC(=O)Cc1ccc(SC(F)(F)F)c(C#N)c1Br.
What is the InChIKey of methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is ANNTVPQMOWKUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NO2S/c1-18-9(17)4-6-2-3-8(19-11(13,14)15)7(5-16)10(6)12/h2-3H,4H2,1H3.
What are the key properties of methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate?
methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 354.15 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134634151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).