ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate

C12H11F3O3 — CID 117404212

IUPACethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C(C)(F)F)ccc1F
InChIInChI=1S/C12H11F3O3/c1-3-18-11(17)10(16)8-6-7(12(2,14)15)4-5-9(8)13/h4-6H,3H2,1-2H3
InChIKeyFUHPGANUTWLKAR-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.68
Rot. Bonds4

About ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate

ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate (PubChem CID 117404212) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate
PubChem CID117404212
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C(C)(F)F)ccc1F
InChIInChI=1S/C12H11F3O3/c1-3-18-11(17)10(16)8-6-7(12(2,14)15)4-5-9(8)13/h4-6H,3H2,1-2H3
InChIKeyFUHPGANUTWLKAR-UHFFFAOYSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[5-(1,1-difluoroethyl)-2-fluorophenyl]propan-1-one
CID 84694342
ethyl 2-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-oxoacetate
CID 117415024
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-(2-ethoxy-3,5-difluorophenyl)-2-oxoacetate
CID 91656339
ethyl 2-(4,5-difluoro-2-formylphenyl)-2-oxoacetate
CID 117356921
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)-2-oxoacetate
CID 117352671
ethyl 2-fluoro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134628237
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-oxoacetate
CID 117331870
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate (CID 117404212) is ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(C(C)(F)F)ccc1F.
What is the InChIKey of ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate?
The InChIKey is FUHPGANUTWLKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-18-11(17)10(16)8-6-7(12(2,14)15)4-5-9(8)13/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate?
ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate has a molecular weight of 260.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(1,1-difluoroethyl)-2-fluorophenyl]-2-oxoacetate is sourced from PubChem (CID 117404212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).