ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate

C12H9BrF3NO2 — CID 104571404

IUPACethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H9BrF3NO2/c1-2-19-11(18)9(6-17)8-4-3-7(5-10(8)13)12(14,15)16/h3-5,9H,2H2,1H3
InChIKeyXYVUWCRKPSJOPG-UHFFFAOYSA-N
MW336.11 g/mol
LogP3.64
Rot. Bonds3

About ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate

ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate (PubChem CID 104571404) has the molecular formula C12H9BrF3NO2 and a molecular weight of 336.11 g/mol. Its IUPAC name is ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
PubChem CID104571404
Molecular FormulaC12H9BrF3NO2
Molecular Weight336.11 g/mol
Exact Mass334.98
IUPAC Nameethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H9BrF3NO2/c1-2-19-11(18)9(6-17)8-4-3-7(5-10(8)13)12(14,15)16/h3-5,9H,2H2,1H3
InChIKeyXYVUWCRKPSJOPG-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
2-[2-bromo-4-(trifluoromethyl)phenyl]pentanoic acid
CID 113428070
1-O-[[2-bromo-4-(trifluoromethyl)phenyl]methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174523843
ethyl 2-hydroxy-2-[2-hydroxy-4-(trifluoromethyl)phenyl]acetate
CID 117414481
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
ethyl 2-cyano-2-[4-methoxy-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]acetate
CID 102357865
ethyl 2-(2-bromo-3-chlorophenyl)-2-cyanoacetate
CID 134821921
diethyl 2-(2-bromo-4-tert-butylphenyl)-3-methylbutanedioate
CID 166139358
(1S)-1-[2-bromo-4-(trifluoromethyl)phenyl]ethanamine
CID 131172048
ethyl 2-(dibromomethyl)-4-(trifluoromethyl)benzoate
CID 69434080
ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
CID 119088945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate?
The IUPAC name of ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate (CID 104571404) is ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate.
What is the SMILES notation for ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate?
The canonical SMILES for ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate is CCOC(=O)C(C#N)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate?
The InChIKey is XYVUWCRKPSJOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NO2/c1-2-19-11(18)9(6-17)8-4-3-7(5-10(8)13)12(14,15)16/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate?
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate has a molecular weight of 336.11 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate is sourced from PubChem (CID 104571404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).