ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate

C12H10F4O4 — CID 118647237

IUPACethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C12H10F4O4/c1-2-19-11(18)10(17)8-4-3-7(13)5-9(8)20-6-12(14,15)16/h3-5H,2,6H2,1H3
InChIKeyOTUCPHYODFWBCO-UHFFFAOYSA-N
MW294.20 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate

ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate (PubChem CID 118647237) has the molecular formula C12H10F4O4 and a molecular weight of 294.20 g/mol. Its IUPAC name is ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
PubChem CID118647237
Molecular FormulaC12H10F4O4
Molecular Weight294.20 g/mol
Exact Mass294.05
IUPAC Nameethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(F)cc1OCC(F)(F)F
InChIInChI=1S/C12H10F4O4/c1-2-19-11(18)10(17)8-4-3-7(13)5-9(8)20-6-12(14,15)16/h3-5H,2,6H2,1H3
InChIKeyOTUCPHYODFWBCO-UHFFFAOYSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(2-ethoxy-5-fluorophenyl)-2,2-difluoroacetate;ethyl 2-(2-ethoxy-5-fluorophenyl)-2-oxoacetate
CID 175954637
1-(2-ethoxy-4-fluorophenyl)ethanone
CID 63067474
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
ethyl 1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-6-oxopyrimidine-5-carboxylate
CID 155595128
ethyl 2-(5-fluoro-2,3-dimethoxyphenyl)-2-oxoacetate
CID 117393511
ethyl 2-(5-fluoro-3-methoxy-2-methylphenyl)-2-oxoacetate
CID 117352680
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-oxoacetate
CID 44596115
tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
CID 118560205
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(4-ethoxy-2-methylphenyl)-2-oxoacetate
CID 82553694

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate (CID 118647237) is ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(F)cc1OCC(F)(F)F.
What is the InChIKey of ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate?
The InChIKey is OTUCPHYODFWBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O4/c1-2-19-11(18)10(17)8-4-3-7(13)5-9(8)20-6-12(14,15)16/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate?
ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate has a molecular weight of 294.20 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-2-oxoacetate is sourced from PubChem (CID 118647237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).