ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate

C11H9F3O3 — CID 2774410

IUPACethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-2-17-10(16)9(15)7-3-5-8(6-4-7)11(12,13)14/h3-6H,2H2,1H3
InChIKeyGWZHQTZYBBUMHI-UHFFFAOYSA-N
MW246.18 g/mol
LogP2.45
Rot. Bonds3

About ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate

ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 2774410) has the molecular formula C11H9F3O3 and a molecular weight of 246.18 g/mol. Its IUPAC name is ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID2774410
Molecular FormulaC11H9F3O3
Molecular Weight246.18 g/mol
Exact Mass246.05
IUPAC Nameethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCOC(=O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O3/c1-2-17-10(16)9(15)7-3-5-8(6-4-7)11(12,13)14/h3-6H,2H2,1H3
InChIKeyGWZHQTZYBBUMHI-UHFFFAOYSA-N
XLogP2.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.18
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate (CID 2774410) is ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate is CCOC(=O)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is GWZHQTZYBBUMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O3/c1-2-17-10(16)9(15)7-3-5-8(6-4-7)11(12,13)14/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate?
ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 246.18 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 2774410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).