2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

C23H22F2NO+ — CID 153464375

About 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (PubChem CID 153464375) has the molecular formula C23H22F2NO+ and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
• PubChem CID: 153464375
• Molecular Formula: C23H22F2NO+
• Molecular Weight: 366.43 g/mol
• Exact Mass: 366.17
• IUPAC Name: 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
• SMILES: Cc1cc2c(cc1F)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)cc(F)c12
• InChI: InChI=1S/C23H22F2NO/c1-12(2)15-6-7-19(26(5)11-15)21-14(4)9-18(25)22-16-8-13(3)17(24)10-20(16)27-23(21)22/h6-12H,1-5H3/q+1
• InChIKey: RPVNEAVFRJOFSI-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.43
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The IUPAC name of 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (CID 153464375) is 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The canonical SMILES for 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is Cc1cc2c(cc1F)oc1c(-c3ccc(C(C)C)c[n+]3C)c(C)cc(F)c12.

What is the InChIKey of 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?

The InChIKey is RPVNEAVFRJOFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2NO/c1-12(2)15-6-7-19(26(5)11-15)21-14(4)9-18(25)22-16-8-13(3)17(24)10-20(16)27-23(21)22/h6-12H,1-5H3/q+1.

What are the key properties of 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?

2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 366.43 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 153464375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).