ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate

C11H10BrFO3 — CID 117466629

IUPACethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Br)c(C)c1F
InChIInChI=1S/C11H10BrFO3/c1-3-16-11(15)10(14)7-4-5-8(12)6(2)9(7)13/h4-5H,3H2,1-2H3
InChIKeyOWTHEEFETFQIIK-UHFFFAOYSA-N
MW289.10 g/mol
LogP2.64
Rot. Bonds3

About ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate

ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate (PubChem CID 117466629) has the molecular formula C11H10BrFO3 and a molecular weight of 289.10 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
PubChem CID117466629
Molecular FormulaC11H10BrFO3
Molecular Weight289.10 g/mol
Exact Mass287.98
IUPAC Nameethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(Br)c(C)c1F
InChIInChI=1S/C11H10BrFO3/c1-3-16-11(15)10(14)7-4-5-8(12)6(2)9(7)13/h4-5H,3H2,1-2H3
InChIKeyOWTHEEFETFQIIK-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.10
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-(3-fluoro-2-hydroxy-4-methylsulfonylphenyl)-2-oxoacetate
CID 117468789
ethyl 2-(2-fluoro-4-hydroxy-3-methoxyphenyl)-2-oxoacetate
CID 117356979
ethyl 2-(6-bromo-3-ethoxy-2-fluorophenyl)-2-oxoacetate
CID 171368276
ethyl 2-(2-fluoro-4-methoxy-3-methylsulfonylphenyl)-2-oxoacetate
CID 117489496
4-bromo-2-fluoro-N-hydroxy-3-methylbenzamide
CID 131110604
ethyl 2-oxo-2-(2,3,4-trimethylphenyl)acetate
CID 116924381
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 158904024
ethyl 2-(2,5-dibromo-4-methylphenyl)-2-oxoacetate
CID 81473961
ethyl 2-(4-fluoro-1,2-dimethylindol-5-yl)-2-oxoacetate
CID 117412157

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate (CID 117466629) is ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1ccc(Br)c(C)c1F.
What is the InChIKey of ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate?
The InChIKey is OWTHEEFETFQIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO3/c1-3-16-11(15)10(14)7-4-5-8(12)6(2)9(7)13/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate?
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate has a molecular weight of 289.10 g/mol, XLogP of 2.64, 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-2-fluoro-3-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 117466629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).