[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate

C16H12F3NO3 — CID 2517299

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)12-8-4-5-9-13(12)20-14(21)10-23-15(22)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
InChIKeyZIACCSWQOZIMII-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.50
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate (PubChem CID 2517299) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
PubChem CID2517299
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)12-8-4-5-9-13(12)20-14(21)10-23-15(22)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21)
InChIKeyZIACCSWQOZIMII-UHFFFAOYSA-N
XLogP3.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-(carbamoylamino)benzoate
CID 2527951
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylbenzoate
CID 2520046
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 1188298
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 4148887
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 29242975
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 4853936
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7650093
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-[(2S)-1-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]propan-2-yl]isoindole-5-carboxylate
CID 99656995
[2-(carbamoylamino)-2-oxoethyl] 3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]benzoate
CID 3938129
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (E)-pent-2-enoate
CID 8673210
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 3515684

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate (CID 2517299) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate is O=C(COC(=O)c1ccccc1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate?
The InChIKey is ZIACCSWQOZIMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)12-8-4-5-9-13(12)20-14(21)10-23-15(22)11-6-2-1-3-7-11/h1-9H,10H2,(H,20,21).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate has a molecular weight of 323.27 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate is sourced from PubChem (CID 2517299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).