1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide

C22H21BrFNO — CID 159447069

IUPAC1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)C[n+]1cc(F)ccc1-c1ccccc1.[Br-]
InChIInChI=1S/C22H21FNO.BrH/c1-16-7-6-8-17(2)21(16)13-20(25)15-24-14-19(23)11-12-22(24)18-9-4-3-5-10-18;/h3-12,14H,13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyNGUCSZOXNNLDOH-UHFFFAOYSA-M
MW414.32 g/mol
LogP1.21
Rot. Bonds5

About 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide

1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide (PubChem CID 159447069) has the molecular formula C22H21BrFNO and a molecular weight of 414.32 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
PubChem CID159447069
Molecular FormulaC22H21BrFNO
Molecular Weight414.32 g/mol
Exact Mass413.08
IUPAC Name1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide
SMILESCc1cccc(C)c1CC(=O)C[n+]1cc(F)ccc1-c1ccccc1.[Br-]
InChIInChI=1S/C22H21FNO.BrH/c1-16-7-6-8-17(2)21(16)13-20(25)15-24-14-19(23)11-12-22(24)18-9-4-3-5-10-18;/h3-12,14H,13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyNGUCSZOXNNLDOH-UHFFFAOYSA-M
XLogP1.21
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.32
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylphenyl)-3-(2,6-dimethyl-3-phenylpyridin-1-ium-1-yl)propan-2-one bromide
CID 159353810
1-(2,6-dimethylphenyl)-3-(4-phenylisoquinolin-2-ium-2-yl)propan-2-one bromide
CID 158433478
1-(2,6-dimethylphenyl)-3-(1-methylindazol-2-ium-2-yl)propan-2-one
CID 159619482
1-[3-(2,6-dimethylphenyl)-2-oxopropyl]-3-(trifluoromethyl)pyridin-1-ium-4-carboxamide
CID 159964110
1-(2,6-dimethylphenyl)-3-(2,5-dimethylpyrazol-2-ium-1-yl)propan-2-one bromide
CID 159555879
1-(2-fluoro-6-methylphenyl)propan-2-one
CID 84765067
1-(2,6-dimethylphenyl)-3-(methylamino)propan-2-one
CID 116553750
1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
1-(2,6-dimethylphenyl)pent-4-en-2-one
CID 116659518
1-(benzylideneamino)-3-(2,6-dimethylphenyl)propan-2-one
CID 157328238
1-(2,6-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)propan-2-one
CID 105373192
1-(2,6-dimethylphenyl)-3-(3-methyl-2-propylpyrazol-1-ium-1-yl)propan-2-one
CID 158305612

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide (CID 159447069) is 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide is Cc1cccc(C)c1CC(=O)C[n+]1cc(F)ccc1-c1ccccc1.[Br-].
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide?
The InChIKey is NGUCSZOXNNLDOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21FNO.BrH/c1-16-7-6-8-17(2)21(16)13-20(25)15-24-14-19(23)11-12-22(24)18-9-4-3-5-10-18;/h3-12,14H,13,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide?
1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide has a molecular weight of 414.32 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(5-fluoro-2-phenylpyridin-1-ium-1-yl)propan-2-one bromide is sourced from PubChem (CID 159447069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).