ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate

C10H5BrClF3O3 — CID 117108982

IUPACethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C10H5BrClF3O3/c1-2-18-10(17)9(16)3-4(11)7(14)5(12)8(15)6(3)13/h2H2,1H3
InChIKeyZZRWFOOKTGERLW-UHFFFAOYSA-N
MW345.50 g/mol
LogP3.27
Rot. Bonds3

About ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate

ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate (PubChem CID 117108982) has the molecular formula C10H5BrClF3O3 and a molecular weight of 345.50 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
PubChem CID117108982
Molecular FormulaC10H5BrClF3O3
Molecular Weight345.50 g/mol
Exact Mass343.91
IUPAC Nameethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(F)c(F)c(Cl)c(F)c1Br
InChIInChI=1S/C10H5BrClF3O3/c1-2-18-10(17)9(16)3-4(11)7(14)5(12)8(15)6(3)13/h2H2,1H3
InChIKeyZZRWFOOKTGERLW-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl (Z)-2-(2-bromo-3,4,5,6-tetrafluorobenzoyl)-3-ethoxyprop-2-enoate
CID 19374401
ethyl 2-(5-chloro-2-fluoro-3,6-dimethylphenyl)-2-oxoacetate
CID 117400263
ethyl 2-(3-chloro-4-hydroxy-2,5,6-trimethylphenyl)-2-oxoacetate
CID 117108928
2-bromo-4-chloro-3,5,6-trifluorobenzamide;2-bromo-4-chloro-3,5,6-trifluorobenzoic acid
CID 167668440
ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
CID 171368276
ethyl 2-(2-bromo-6-fluorophenyl)-2-oxoacetate
CID 74889471
ethyl 2-oxo-2-(2,4,6-trichlorophenyl)acetate
CID 105349729
ethyl 3-(2,5-dichloro-3,4,6-trifluorophenyl)-3-oxopropanoate
CID 54482311
ethyl 2-(3-bromo-2-hydroxy-4,6-dimethylphenyl)-2-oxoacetate
CID 117484703
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate (CID 117108982) is ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate is CCOC(=O)C(=O)c1c(F)c(F)c(Cl)c(F)c1Br.
What is the InChIKey of ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate?
The InChIKey is ZZRWFOOKTGERLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrClF3O3/c1-2-18-10(17)9(16)3-4(11)7(14)5(12)8(15)6(3)13/h2H2,1H3.
What are the key properties of ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate?
ethyl 2-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-2-oxoacetate has a molecular weight of 345.50 g/mol, XLogP of 3.27, 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-chloro-3,5,6-trifluorophenyl)-2-oxoacetate is sourced from PubChem (CID 117108982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).