[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium

C13H16ClF3N3O2+ — CID 9036328

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
SMILESC[NH+](CC(=O)NCC(F)(F)F)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H15ClF3N3O2/c1-20(6-11(21)18-8-13(15,16)17)7-12(22)19-10-5-3-2-4-9(10)14/h2-5H,6-8H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyBTFYYKQNSOFWSL-UHFFFAOYSA-O
MW338.74 g/mol
LogP0.47
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium (PubChem CID 9036328) has the molecular formula C13H16ClF3N3O2+ and a molecular weight of 338.74 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
PubChem CID9036328
Molecular FormulaC13H16ClF3N3O2+
Molecular Weight338.74 g/mol
Exact Mass338.09
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
SMILESC[NH+](CC(=O)NCC(F)(F)F)CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C13H15ClF3N3O2/c1-20(6-11(21)18-8-13(15,16)17)7-12(22)19-10-5-3-2-4-9(10)14/h2-5H,6-8H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyBTFYYKQNSOFWSL-UHFFFAOYSA-O
XLogP0.47
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.74
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium with MolForge

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Related Compounds

[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]azanium
CID 8843903
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061
2-acetamidoethyl-[2-(2-chloroanilino)-2-oxoethyl]-methylazanium
CID 8843577
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylcarbamoylamino)ethyl]azanium
CID 9036523
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9252800
[2-(2-chloroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]azanium
CID 2506879
[2-(2-chloroanilino)-2-oxoethyl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 2714090
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]-methylazanium
CID 9254777
[2-(2-chloroanilino)-2-oxoethyl]-[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl]-methylazanium
CID 9036956
methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8896238
[2-(3-chloro-2-methylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302794

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium (CID 9036328) is [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium is C[NH+](CC(=O)NCC(F)(F)F)CC(=O)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The InChIKey is BTFYYKQNSOFWSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15ClF3N3O2/c1-20(6-11(21)18-8-13(15,16)17)7-12(22)19-10-5-3-2-4-9(10)14/h2-5H,6-8H2,1H3,(H,18,21)(H,19,22)/p+1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium has a molecular weight of 338.74 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium is sourced from PubChem (CID 9036328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).