ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate

C11H8BrF3O3 — CID 107923908

IUPACethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C11H8BrF3O3/c1-2-18-10(17)11(14,15)9(16)7-5-6(13)3-4-8(7)12/h3-5H,2H2,1H3
InChIKeyWFRBPWNTFWEYHB-UHFFFAOYSA-N
MW325.08 g/mol
LogP2.97
Rot. Bonds4

About ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate

ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate (PubChem CID 107923908) has the molecular formula C11H8BrF3O3 and a molecular weight of 325.08 g/mol. Its IUPAC name is ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
PubChem CID107923908
Molecular FormulaC11H8BrF3O3
Molecular Weight325.08 g/mol
Exact Mass323.96
IUPAC Nameethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C11H8BrF3O3/c1-2-18-10(17)11(14,15)9(16)7-5-6(13)3-4-8(7)12/h3-5H,2H2,1H3
InChIKeyWFRBPWNTFWEYHB-UHFFFAOYSA-N
XLogP2.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(2-bromo-5-fluorobenzoyl)amino]acetate
CID 47257275
ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 62393594
ethyl 2,2-difluoro-3-(2-methoxyphenyl)-3-oxopropanoate
CID 55071398
ethyl 3-(2-bromo-4-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 114060842
ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate
CID 79713225
ethyl (3S)-3-amino-3-(2-bromo-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246734
ethyl 2-bromo-5-fluorobenzenecarboximidate
CID 91755515
butyl 2-bromo-5-fluorobenzoate
CID 112724264
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281
methyl (2R)-2-[(2-bromo-5-fluorobenzoyl)amino]-2-methylbutanoate
CID 94800835
ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate
CID 175954637

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate (CID 107923908) is ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)c1cc(F)ccc1Br.
What is the InChIKey of ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate?
The InChIKey is WFRBPWNTFWEYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3O3/c1-2-18-10(17)11(14,15)9(16)7-5-6(13)3-4-8(7)12/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate?
ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate has a molecular weight of 325.08 g/mol, XLogP of 2.97, 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-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 107923908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).