ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate

C12H11F3O3 — CID 24727364

IUPACethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
SMILESCCOC(=O)CCC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3O3/c1-2-18-11(17)4-3-10(16)7-5-8(13)12(15)9(14)6-7/h5-6H,2-4H2,1H3
InChIKeyDFHQXXBFZFLIPE-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.63
Rot. Bonds5

About ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate

ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate (PubChem CID 24727364) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
PubChem CID24727364
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate
SMILESCCOC(=O)CCC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H11F3O3/c1-2-18-11(17)4-3-10(16)7-5-8(13)12(15)9(14)6-7/h5-6H,2-4H2,1H3
InChIKeyDFHQXXBFZFLIPE-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3,4,5-trifluorophenyl)propan-1-one
CID 131141781
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]acetate
CID 63186625
ethyl 5-(3,4,5-trifluorophenoxy)pentanoate
CID 91655865
ethyl 5-(3,5-dihydroxyphenyl)-5-oxopentanoate
CID 132991348
ethyl (3S)-3-amino-3-(3,4,5-trifluorophenyl)propanoate
CID 78924028
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
ethyl 4-oxo-4-(2,3,5,6-tetramethylphenyl)butanoate
CID 24727732
[(2S)-5-oxo-5-(3,4,5-trifluorophenyl)pentan-2-yl] carbamate
CID 175019847
ethyl 4-(3-ethoxy-4-hydroxyphenyl)-4-oxobutanoate
CID 103601084
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate?
The IUPAC name of ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate (CID 24727364) is ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate?
The canonical SMILES for ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate is CCOC(=O)CCC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate?
The InChIKey is DFHQXXBFZFLIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-18-11(17)4-3-10(16)7-5-8(13)12(15)9(14)6-7/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate?
ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate has a molecular weight of 260.21 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-(3,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 24727364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).