ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate

C11H9BrClFO3 — CID 102053892

IUPACethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrClFO3/c1-2-17-10(16)11(13,14)9(15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyHIISJPVCRUYYSQ-UHFFFAOYSA-N
MW323.55 g/mol
LogP3.10
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate

ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate (PubChem CID 102053892) has the molecular formula C11H9BrClFO3 and a molecular weight of 323.55 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
PubChem CID102053892
Molecular FormulaC11H9BrClFO3
Molecular Weight323.55 g/mol
Exact Mass321.94
IUPAC Nameethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(Cl)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H9BrClFO3/c1-2-17-10(16)11(13,14)9(15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3
InChIKeyHIISJPVCRUYYSQ-UHFFFAOYSA-N
XLogP3.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
ethyl (2R)-2-amino-2-(4-bromophenyl)propanoate
CID 10730860
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
diethyl 2-(4-bromophenyl)-2-(hydroxymethyl)propanedioate
CID 170992989
ethyl 2-(4-bromophenyl)-2-(trifluoromethoxy)acetate
CID 132528028
ethyl (4S)-2,2-difluoro-4,5-bis(4-fluorophenyl)-5-oxopentanoate
CID 122395328
diethyl 2-[amino-(4-bromophenyl)methylidene]propanedioate
CID 135043315
ethyl 3-(4-bromophenyl)-2,3-dioxopropanoate
CID 132514672

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate (CID 102053892) is ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate is CCOC(=O)C(F)(Cl)C(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate?
The InChIKey is HIISJPVCRUYYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFO3/c1-2-17-10(16)11(13,14)9(15)7-3-5-8(12)6-4-7/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate?
ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate has a molecular weight of 323.55 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2-chloro-2-fluoro-3-oxopropanoate is sourced from PubChem (CID 102053892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).