ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate

C11H8F4O3 — CID 62393594

IUPACethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H8F4O3/c1-2-18-10(17)11(14,15)9(16)6-3-7(12)5-8(13)4-6/h3-5H,2H2,1H3
InChIKeyAJBDLCKNASPWBK-UHFFFAOYSA-N
MW264.17 g/mol
LogP2.35
Rot. Bonds4

About ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate

ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate (PubChem CID 62393594) has the molecular formula C11H8F4O3 and a molecular weight of 264.17 g/mol. Its IUPAC name is ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate
PubChem CID62393594
Molecular FormulaC11H8F4O3
Molecular Weight264.17 g/mol
Exact Mass264.04
IUPAC Nameethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate
SMILESCCOC(=O)C(F)(F)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C11H8F4O3/c1-2-18-10(17)11(14,15)9(16)6-3-7(12)5-8(13)4-6/h3-5H,2H2,1H3
InChIKeyAJBDLCKNASPWBK-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.17
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-(3,5-difluorophenyl)-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 3-(3,5-difluoroanilino)-2,2-difluoro-3-oxopropanoate
CID 112743060
ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
CID 107923908
1-(3,5-difluorophenyl)-2,2-difluorobutan-1-one
CID 164660566
ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate
CID 79713225
2-amino-1-(3,5-difluorophenyl)-2-methylbutan-1-one
CID 116590471
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2,2-difluoro-3-oxo-3-quinolin-6-ylpropanoate
CID 63095632
ethyl 3-(4-fluorophenyl)-2,2-dihydroxy-3-oxopropanoate
CID 171482605
1-(3,5-difluorophenyl)-2,2-difluoro-2-methylsulfanylethanone
CID 59098512
ethyl 2,2-difluoro-3-(furan-2-yl)-3-oxopropanoate
CID 14249560
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
3-ethoxy-2,2-difluoro-3-oxopropanoate
CID 154057917

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate?
The IUPAC name of ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate (CID 62393594) is ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate is CCOC(=O)C(F)(F)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate?
The InChIKey is AJBDLCKNASPWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O3/c1-2-18-10(17)11(14,15)9(16)6-3-7(12)5-8(13)4-6/h3-5H,2H2,1H3.
What are the key properties of ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate?
ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate has a molecular weight of 264.17 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-difluorophenyl)-2,2-difluoro-3-oxopropanoate is sourced from PubChem (CID 62393594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).