[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium

C13H16F4N3O2+ — CID 9252800

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
SMILESC[NH+](CC(=O)NCC(F)(F)F)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H15F4N3O2/c1-20(6-11(21)18-8-13(15,16)17)7-12(22)19-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyDESJWOXXXWFVJN-UHFFFAOYSA-O
MW322.28 g/mol
LogP-0.04
Rot. Bonds6

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium (PubChem CID 9252800) has the molecular formula C13H16F4N3O2+ and a molecular weight of 322.28 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
PubChem CID9252800
Molecular FormulaC13H16F4N3O2+
Molecular Weight322.28 g/mol
Exact Mass322.12
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
SMILESC[NH+](CC(=O)NCC(F)(F)F)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H15F4N3O2/c1-20(6-11(21)18-8-13(15,16)17)7-12(22)19-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,18,21)(H,19,22)/p+1
InChIKeyDESJWOXXXWFVJN-UHFFFAOYSA-O
XLogP-0.04
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium with MolForge

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9223018
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9036328
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222927
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040901
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253555
methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 8896238
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 7999133
[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253050
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253501
[2-(4-fluoroanilino)-2-oxoethyl]-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]-methylazanium
CID 9253030
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 11938350

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium (CID 9252800) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium is C[NH+](CC(=O)NCC(F)(F)F)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The InChIKey is DESJWOXXXWFVJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15F4N3O2/c1-20(6-11(21)18-8-13(15,16)17)7-12(22)19-10-4-2-9(14)3-5-10/h2-5H,6-8H2,1H3,(H,18,21)(H,19,22)/p+1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium has a molecular weight of 322.28 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium is sourced from PubChem (CID 9252800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).