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

C13H13F3O3 — CID 45156320

IUPACethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)CC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-2-19-12(18)8-11(17)7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,2,7-8H2,1H3
InChIKeyKZMSCTZPRRWOCW-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.77
Rot. Bonds5

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

ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate (PubChem CID 45156320) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
PubChem CID45156320
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Nameethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)CC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3O3/c1-2-19-12(18)8-11(17)7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,2,7-8H2,1H3
InChIKeyKZMSCTZPRRWOCW-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.77
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

ethoxy-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phosphinic acid
CID 87761081
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
methyl 2-[3-(trifluoromethyl)phenyl]acetate;molecular nitrogen
CID 175534080
ethyl 3-[[3-(trifluoromethyl)phenyl]methoxycarbonylimino]butanoate
CID 57304810
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
CID 82920013
ethyl 2-[[2-[3-(trifluoromethyl)phenyl]acetyl]-(1,1,1-trifluoropropan-2-yl)amino]acetate
CID 14856859
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
N-(1-amino-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119524236
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
ethyl 3-oxo-5-[3-(trifluoromethyl)phenyl]pent-4-enoate
CID 159565178
ethyl 4-[[2-[2-[3-(trifluoromethyl)phenyl]acetyl]oxyacetyl]amino]benzoate
CID 7767527
4-(tert-butylamino)-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 116557886

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate (CID 45156320) is ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate is CCOC(=O)CC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The InChIKey is KZMSCTZPRRWOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-2-19-12(18)8-11(17)7-9-4-3-5-10(6-9)13(14,15)16/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate has a molecular weight of 274.24 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 45156320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).