2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone

C15H14FN2O2+ — CID 170860197

IUPAC2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
SMILESNCC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H14FN2O2/c16-13-3-1-11(2-4-13)15(20)10-18-7-5-12(6-8-18)14(19)9-17/h1-8H,9-10,17H2/q+1
InChIKeyNZUUAQLVLXBJBQ-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.14
Rot. Bonds5

About 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone

2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone (PubChem CID 170860197) has the molecular formula C15H14FN2O2+ and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone.

Molecular Properties

Compound Name2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
PubChem CID170860197
Molecular FormulaC15H14FN2O2+
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
SMILESNCC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H14FN2O2/c16-13-3-1-11(2-4-13)15(20)10-18-7-5-12(6-8-18)14(19)9-17/h1-8H,9-10,17H2/q+1
InChIKeyNZUUAQLVLXBJBQ-UHFFFAOYSA-N
XLogP1.14
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
2-amino-1-(1-phenacylpyridin-1-ium-4-yl)ethanone
CID 170860195
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
2-amino-1-[1-(2-naphthalen-2-yl-2-oxoethyl)pyridin-1-ium-4-yl]ethanone bromide
CID 170860200
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 3330637
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide
CID 172746376
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755
1-[2-(4-bromophenyl)-2-oxoethyl]pyridin-1-ium-4-carbohydrazide
CID 100818903

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone?
The IUPAC name of 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone (CID 170860197) is 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone.
What is the SMILES notation for 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone?
The canonical SMILES for 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone is NCC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone?
The InChIKey is NZUUAQLVLXBJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN2O2/c16-13-3-1-11(2-4-13)15(20)10-18-7-5-12(6-8-18)14(19)9-17/h1-8H,9-10,17H2/q+1.
What are the key properties of 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone?
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone has a molecular weight of 273.29 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone is sourced from PubChem (CID 170860197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).