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

C15H16FN2O+ — CID 8865368

IUPAC2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCN(C)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FN2O/c1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12/h3-10H,11H2,1-2H3/q+1
InChIKeyGOCGYWXVWIJLBY-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.06
Rot. Bonds4

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

2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 8865368) has the molecular formula C15H16FN2O+ and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID8865368
Molecular FormulaC15H16FN2O+
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCN(C)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C15H16FN2O/c1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12/h3-10H,11H2,1-2H3/q+1
InChIKeyGOCGYWXVWIJLBY-UHFFFAOYSA-N
XLogP2.06
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.06
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-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 174231210
2-amino-1-[1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-yl]ethanone
CID 170860197
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 8863393
ethyl 1-[2-(4-fluorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate chloride
CID 82018166
1-(4-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 8864336
2-(2,5-difluorophenyl)-1-[4-(dimethylamino)phenyl]ethanone
CID 105082380
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 3330637
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-thiophen-2-ylethanone
CID 3132391
4-(dimethylamino)-N'-(4-fluorobenzoyl)benzohydrazide
CID 3914670
1-(4-fluorophenyl)-2-[3-[2-(4-fluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409918

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone (CID 8865368) is 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone is CN(C)c1cc[n+](CC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is GOCGYWXVWIJLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN2O/c1-17(2)14-7-9-18(10-8-14)11-15(19)12-3-5-13(16)6-4-12/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 259.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 8865368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).