2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone

C15H13FNO2+ — CID 5074635

IUPAC2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
SMILESCC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H13FNO2/c1-11(18)12-6-8-17(9-7-12)10-15(19)13-2-4-14(16)5-3-13/h2-9H,10H2,1H3/q+1
InChIKeyBWNGOCWWAOAYMF-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.20
Rot. Bonds4

About 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone

2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone (PubChem CID 5074635) has the molecular formula C15H13FNO2+ and a molecular weight of 258.27 g/mol. Its IUPAC name is 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
PubChem CID5074635
Molecular FormulaC15H13FNO2+
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
SMILESCC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H13FNO2/c1-11(18)12-6-8-17(9-7-12)10-15(19)13-2-4-14(16)5-3-13/h2-9H,10H2,1H3/q+1
InChIKeyBWNGOCWWAOAYMF-UHFFFAOYSA-N
XLogP2.20
TPSA38.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 8865368
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
1-(4-acetylpyridin-1-ium-1-yl)propan-2-one
CID 58160644
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 3330637
1-(4-fluorophenyl)ethanone;methanol
CID 160697688
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
1-(4-acetylphenyl)-2-isoquinolin-2-ium-2-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139748241
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918
1-(4-chlorophenyl)-2-(4-chloropyridin-1-ium-1-yl)ethanone iodide
CID 88819755

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone (CID 5074635) is 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone is CC(=O)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone?
The InChIKey is BWNGOCWWAOAYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FNO2/c1-11(18)12-6-8-17(9-7-12)10-15(19)13-2-4-14(16)5-3-13/h2-9H,10H2,1H3/q+1.
What are the key properties of 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone?
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone has a molecular weight of 258.27 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 5074635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).