2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium

C67H61F13N7+5 — CID 161400138

About 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium

2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium (PubChem CID 161400138) has the molecular formula C67H61F13N7+5 and a molecular weight of 1211.25 g/mol. Its IUPAC name is 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium
• PubChem CID: 161400138
• Molecular Formula: C67H61F13N7+5
• Molecular Weight: 1211.25 g/mol
• Exact Mass: 1210.48
• IUPAC Name: 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium
• SMILES: Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1C(F)(F)F.Cc1cc(F)c(C#N)c(F)c1-c1cccc[n+]1C.Cc1cc(F)cc(F)c1-c1cc(F)cc[n+]1C.Cc1cc(F)ccc1-c1cc(F)cc[n+]1C.Cc1ccccc1-c1n(C)cc[n+]1C
• InChI: InChI=1S/C15H12F6N.C14H11F2N2.C13H11F3N.C13H12F2N.C12H15N2/c1-9-11(13-5-3-4-6-22(13)2)7-10(14(16,17)18)8-12(9)15(19,20)21;1-9-7-11(15)10(8-17)14(16)13(9)12-5-3-4-6-18(12)2;1-8-5-10(15)6-11(16)13(8)12-7-9(14)3-4-17(12)2;1-9-7-10(14)3-4-12(9)13-8-11(15)5-6-16(13)2;1-10-6-4-5-7-11(10)12-13(2)8-9-14(12)3/h3-8H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;4-9H,1-3H3/q5*+1
• InChIKey: IDBOTFFRKMRMQP-UHFFFAOYSA-N
• XLogP: 14.65
• TPSA: 48.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1211.25
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium?

The IUPAC name of 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium (CID 161400138) is 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium.

What is the SMILES notation for 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium?

The canonical SMILES for 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium is Cc1c(-c2cccc[n+]2C)cc(C(F)(F)F)cc1C(F)(F)F.Cc1cc(F)c(C#N)c(F)c1-c1cccc[n+]1C.Cc1cc(F)cc(F)c1-c1cc(F)cc[n+]1C.Cc1cc(F)ccc1-c1cc(F)cc[n+]1C.Cc1ccccc1-c1n(C)cc[n+]1C.

What is the InChIKey of 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium?

The InChIKey is IDBOTFFRKMRMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N.C14H11F2N2.C13H11F3N.C13H12F2N.C12H15N2/c1-9-11(13-5-3-4-6-22(13)2)7-10(14(16,17)18)8-12(9)15(19,20)21;1-9-7-11(15)10(8-17)14(16)13(9)12-5-3-4-6-18(12)2;1-8-5-10(15)6-11(16)13(8)12-7-9(14)3-4-17(12)2;1-9-7-10(14)3-4-12(9)13-8-11(15)5-6-16(13)2;1-10-6-4-5-7-11(10)12-13(2)8-9-14(12)3/h3-8H,1-2H3;3-7H,1-2H3;3-7H,1-2H3;3-8H,1-2H3;4-9H,1-3H3/q5*+1.

What are the key properties of 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium?

2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium has a molecular weight of 1211.25 g/mol, XLogP of 14.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile;2-(2,4-difluoro-6-methylphenyl)-4-fluoro-1-methylpyridin-1-ium;1,3-dimethyl-2-(2-methylphenyl)imidazol-1-ium;4-fluoro-2-(4-fluoro-2-methylphenyl)-1-methylpyridin-1-ium;1-methyl-2-[2-methyl-3,5-bis(trifluoromethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 161400138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).