ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate

C11H9BrF2O3 — CID 107539657

IUPACethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C11H9BrF2O3/c1-2-17-9(16)5-8(15)6-3-4-7(13)11(14)10(6)12/h3-4H,2,5H2,1H3
InChIKeyHUKKRAYAGBNVLN-UHFFFAOYSA-N
MW307.09 g/mol
LogP2.86
Rot. Bonds4

About ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate

ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate (PubChem CID 107539657) has the molecular formula C11H9BrF2O3 and a molecular weight of 307.09 g/mol. Its IUPAC name is ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
PubChem CID107539657
Molecular FormulaC11H9BrF2O3
Molecular Weight307.09 g/mol
Exact Mass305.97
IUPAC Nameethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C11H9BrF2O3/c1-2-17-9(16)5-8(15)6-3-4-7(13)11(14)10(6)12/h3-4H,2,5H2,1H3
InChIKeyHUKKRAYAGBNVLN-UHFFFAOYSA-N
XLogP2.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
CID 107537908
ethyl 3-(3-fluoro-2-hydroxyphenyl)-3-oxopropanoate
CID 137332818
2-bromo-3,4-difluorobenzoic acid
CID 22621204
ethyl 3-(2,4-difluoro-5-methylphenyl)-3-oxopropanoate
CID 156848320
ethyl 3-(4-bromo-3-fluorophenyl)-3-oxopropanoate
CID 53404614
ethyl 3-(2,5-difluoro-4-iodo-3-methylphenyl)-3-oxopropanoate
CID 91827957
ethyl 3-(2-fluorobenzene-5-id-1-yl)-3-oxopropanoate;yttrium(3+)
CID 20794285
2-bromo-1-(2-bromo-3-fluoro-4-methylphenyl)ethanone
CID 171007588
ethyl 2-bromo-4-fluoro-3-methylbenzoate
CID 131143922
ethyl 3-(5-chloro-2,4-difluorophenyl)-3-oxopropanoate
CID 156848780
ethyl 3-(4-bromo-2-ethylsulfanylphenyl)-3-oxopropanoate
CID 168890072
ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
CID 110474181

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate (CID 107539657) is ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(F)c(F)c1Br.
What is the InChIKey of ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate?
The InChIKey is HUKKRAYAGBNVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF2O3/c1-2-17-9(16)5-8(15)6-3-4-7(13)11(14)10(6)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate?
ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate has a molecular weight of 307.09 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-3,4-difluorophenyl)-3-oxopropanoate is sourced from PubChem (CID 107539657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).