ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

C13H13F3O3 — CID 129319443

IUPACethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O3/c1-3-19-12(18)8(2)11(17)9-4-6-10(7-5-9)13(14,15)16/h4-8H,3H2,1-2H3
InChIKeyJQYWEVGVRYRUPC-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.09
Rot. Bonds4

About ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 129319443) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID129319443
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Nameethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(C)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H13F3O3/c1-3-19-12(18)8(2)11(17)9-4-6-10(7-5-9)13(14,15)16/h4-8H,3H2,1-2H3
InChIKeyJQYWEVGVRYRUPC-UHFFFAOYSA-N
XLogP3.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.09
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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Related Compounds

ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 98044853
2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 53430718
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
2-methyl-1-[4-(trifluoromethyl)phenyl]pentan-1-one
CID 91801769
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
ethyl (2R)-3-oxo-2-[4-(trifluoromethyl)phenoxy]butanoate
CID 98081765
ethyl 2-[4-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 58198449
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908
ethyl 2-methyl-3-[4-(methylsulfamoyl)phenyl]-3-oxopropanoate
CID 129057097
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
CID 3787588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate (CID 129319443) is ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(C)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is JQYWEVGVRYRUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-3-19-12(18)8(2)11(17)9-4-6-10(7-5-9)13(14,15)16/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate?
ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 274.24 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 129319443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).