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

C13H14F3NO5 — CID 2436819

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC(F)(F)F)c(OC)c1
InChIInChI=1S/C13H14F3NO5/c1-20-8-3-4-9(10(5-8)21-2)12(19)22-6-11(18)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyQYYVPIVBSWMRKS-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.54
Rot. Bonds6

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate (PubChem CID 2436819) has the molecular formula C13H14F3NO5 and a molecular weight of 321.25 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate
PubChem CID2436819
Molecular FormulaC13H14F3NO5
Molecular Weight321.25 g/mol
Exact Mass321.08
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC(F)(F)F)c(OC)c1
InChIInChI=1S/C13H14F3NO5/c1-20-8-3-4-9(10(5-8)21-2)12(19)22-6-11(18)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18)
InChIKeyQYYVPIVBSWMRKS-UHFFFAOYSA-N
XLogP1.54
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl] 2,4-dimethoxybenzoate
CID 50929549
[2-(2-methoxyethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504659
[2-(methylcarbamoylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504725
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,4-dimethoxybenzoate
CID 7604434
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203564
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-methoxybenzoyl)amino]benzoate
CID 7835862
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2128183
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2356553
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 8872230

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate (CID 2436819) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)NCC(F)(F)F)c(OC)c1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate?
The InChIKey is QYYVPIVBSWMRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO5/c1-20-8-3-4-9(10(5-8)21-2)12(19)22-6-11(18)17-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate has a molecular weight of 321.25 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 2436819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).