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

C13H12FN2O+ — CID 174231210

IUPAC2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
SMILESNc1cc[n+](CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C13H11FN2O/c14-11-3-1-10(2-4-11)13(17)9-16-7-5-12(15)6-8-16/h1-8,15H,9H2/p+1
InChIKeyHTENMGKEBKJCAG-UHFFFAOYSA-O
MW231.25 g/mol
LogP1.58
Rot. Bonds3

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

2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone (PubChem CID 174231210) has the molecular formula C13H12FN2O+ and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
PubChem CID174231210
Molecular FormulaC13H12FN2O+
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
SMILESNc1cc[n+](CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C13H11FN2O/c14-11-3-1-10(2-4-11)13(17)9-16-7-5-12(15)6-8-16/h1-8,15H,9H2/p+1
InChIKeyHTENMGKEBKJCAG-UHFFFAOYSA-O
XLogP1.58
TPSA46.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
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-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
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-fluorophenyl)-2-(4-pyridin-4-ylpyridin-1-ium-1-yl)ethanone;hydrobromide
CID 126957097
2-(2-amino-1,3-thiazol-3-ium-3-yl)-1-(4-fluorophenyl)ethanone bromide
CID 172746376
1-(4-aminophenyl)-2-pyridin-1-ium-1-ylethanone;chloride;hydrochloride
CID 22715291
1-[2-(4-fluorophenyl)-2-oxoethyl]-N-(2-hydroxyethyl)pyridin-1-ium-4-carboxamide
CID 3330637
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
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone (CID 174231210) is 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone is Nc1cc[n+](CC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone?
The InChIKey is HTENMGKEBKJCAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11FN2O/c14-11-3-1-10(2-4-11)13(17)9-16-7-5-12(15)6-8-16/h1-8,15H,9H2/p+1.
What are the key properties of 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone?
2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone has a molecular weight of 231.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 174231210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).