[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate

C11H9F4NO3 — CID 2455236

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NCC(F)(F)F
InChIInChI=1S/C11H9F4NO3/c12-8-3-1-2-7(4-8)10(18)19-5-9(17)16-6-11(13,14)15/h1-4H,5-6H2,(H,16,17)
InChIKeyAODJUMWAGREPNK-UHFFFAOYSA-N
MW279.19 g/mol
LogP1.66
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate (PubChem CID 2455236) has the molecular formula C11H9F4NO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
PubChem CID2455236
Molecular FormulaC11H9F4NO3
Molecular Weight279.19 g/mol
Exact Mass279.05
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)NCC(F)(F)F
InChIInChI=1S/C11H9F4NO3/c12-8-3-1-2-7(4-8)10(18)19-5-9(17)16-6-11(13,14)15/h1-4H,5-6H2,(H,16,17)
InChIKeyAODJUMWAGREPNK-UHFFFAOYSA-N
XLogP1.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 9198561
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-oxo-2-(prop-2-ynylamino)ethyl] 3-fluorobenzoate
CID 9198504
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836882
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204495
[2-[(2,4-difluorophenyl)methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 46860456
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-hydroxybenzoate
CID 2624735
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-fluorobenzoate
CID 8612564
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-fluorobenzoate
CID 9198596
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-amino-4-chlorobenzoate
CID 2571549
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(benzylsulfamoyl)benzoate
CID 2096209
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556576

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate (CID 2455236) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate is O=C(COC(=O)c1cccc(F)c1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate?
The InChIKey is AODJUMWAGREPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4NO3/c12-8-3-1-2-7(4-8)10(18)19-5-9(17)16-6-11(13,14)15/h1-4H,5-6H2,(H,16,17).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate has a molecular weight of 279.19 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-fluorobenzoate is sourced from PubChem (CID 2455236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).