[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate

C13H14F3NO3 — CID 2445929

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-2-9-3-5-10(6-4-9)12(19)20-7-11(18)17-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyXSILANFSEVEIRA-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.08
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate (PubChem CID 2445929) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
PubChem CID2445929
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO3/c1-2-9-3-5-10(6-4-9)12(19)20-7-11(18)17-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,18)
InChIKeyXSILANFSEVEIRA-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate (CID 2445929) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate?
The InChIKey is XSILANFSEVEIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-2-9-3-5-10(6-4-9)12(19)20-7-11(18)17-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate has a molecular weight of 289.25 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate is sourced from PubChem (CID 2445929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).