ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate

C11H10F2O3 — CID 91658528

IUPACethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1C(F)F
InChIInChI=1S/C11H10F2O3/c1-2-16-11(15)9(14)7-5-3-4-6-8(7)10(12)13/h3-6,10H,2H2,1H3
InChIKeyDTGCGYPRBPTFCS-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate

ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate (PubChem CID 91658528) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
PubChem CID91658528
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Nameethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccccc1C(F)F
InChIInChI=1S/C11H10F2O3/c1-2-16-11(15)9(14)7-5-3-4-6-8(7)10(12)13/h3-6,10H,2H2,1H3
InChIKeyDTGCGYPRBPTFCS-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.37
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

ethyl 2-[2-(difluoromethyl)-3-methoxyphenyl]-2-oxoacetate
CID 117398677
ethyl 2-[2-(aminomethyl)phenyl]-2-oxoacetate
CID 174607647
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-oxo-2-phenylacetate
CID 15349
2-amino-1-[2-(difluoromethyl)phenyl]propan-1-one
CID 84668702
ethyl 2-(2-methoxy-3-methylphenyl)-2-oxoacetate
CID 117317826
ethyl 2-[2-methyl-3-(trifluoromethyl)phenyl]-2-oxoacetate
CID 91658503
ethyl 2-(2-cyclobutylsulfanylphenyl)-2-oxoacetate
CID 117415561
ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
CID 117398681
ethyl 4-(difluoromethyl)-2-hydroxy-3-methylbenzoate
CID 118496136
diethyl 2-[amino-[2-(1-amino-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)phenyl]methyl]propanedioate
CID 54350846

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate (CID 91658528) is ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccccc1C(F)F.
What is the InChIKey of ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate?
The InChIKey is DTGCGYPRBPTFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-16-11(15)9(14)7-5-3-4-6-8(7)10(12)13/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate?
ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate has a molecular weight of 228.19 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(difluoromethyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 91658528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).