ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate

C12H9BrF3NO2 — CID 134652732

IUPACethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(Br)cc1C(F)(F)F
InChIInChI=1S/C12H9BrF3NO2/c1-2-19-11(18)4-7-3-8(6-17)10(13)5-9(7)12(14,15)16/h3,5H,2,4H2,1H3
InChIKeyRUOSLVOIZSTJPK-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.45
Rot. Bonds3

About ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate

ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate (PubChem CID 134652732) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
PubChem CID134652732
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Nameethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1cc(C#N)c(Br)cc1C(F)(F)F
InChIInChI=1S/C12H9BrF3NO2/c1-2-19-11(18)4-7-3-8(6-17)10(13)5-9(7)12(14,15)16/h3,5H,2,4H2,1H3
InChIKeyRUOSLVOIZSTJPK-UHFFFAOYSA-N
XLogP3.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.11
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
CID 134652496
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-[5-amino-2-bromo-4-(trifluoromethyl)phenyl]acetate
CID 134633507
ethyl 2-[4-(bromomethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134652998
ethyl 2-cyano-4-ethyl-5-(trifluoromethyl)benzoate
CID 134643656
ethyl 2-[4-amino-2,5-bis(trifluoromethyl)phenyl]acetate
CID 134633207
ethyl 2-[6-cyano-2-methyl-3-(trifluoromethyl)phenyl]acetate
CID 134614197

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate (CID 134652732) is ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate is CCOC(=O)Cc1cc(C#N)c(Br)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate?
The InChIKey is RUOSLVOIZSTJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c1-2-19-11(18)4-7-3-8(6-17)10(13)5-9(7)12(14,15)16/h3,5H,2,4H2,1H3.
What are the key properties of ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate?
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate has a molecular weight of 336.11 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 134652732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).