ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

C12H11F3O3 — CID 2760281

IUPACethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyHVHVSJPSNQIPEM-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.84
Rot. Bonds4

About ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 2760281) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID2760281
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3
InChIKeyHVHVSJPSNQIPEM-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (CID 2760281) is ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is HVHVSJPSNQIPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 260.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 2760281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).