1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium

C28H19F5NOS+ — CID 169033811

About 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium

1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 169033811) has the molecular formula C28H19F5NOS+ and a molecular weight of 512.52 g/mol. Its IUPAC name is 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
• PubChem CID: 169033811
• Molecular Formula: C28H19F5NOS+
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.11
• IUPAC Name: 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
• SMILES: Cc1cc2c(oc3cc(F)c(F)cc32)c(-c2c3sc4c(CC(F)(F)F)cccc4c3cc[n+]2C)c1C
• InChI: InChI=1S/C28H19F5NOS/c1-13-9-19-18-10-20(29)21(30)11-22(18)35-25(19)23(14(13)2)24-27-17(7-8-34(24)3)16-6-4-5-15(26(16)36-27)12-28(31,32)33/h4-11H,12H2,1-3H3/q+1
• InChIKey: LYPGNDHQIIBXAF-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	8.45
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 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

The IUPAC name of 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 169033811) is 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

What is the SMILES notation for 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

The canonical SMILES for 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1cc2c(oc3cc(F)c(F)cc32)c(-c2c3sc4c(CC(F)(F)F)cccc4c3cc[n+]2C)c1C.

What is the InChIKey of 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

The InChIKey is LYPGNDHQIIBXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5NOS/c1-13-9-19-18-10-20(29)21(30)11-22(18)35-25(19)23(14(13)2)24-27-17(7-8-34(24)3)16-6-4-5-15(26(16)36-27)12-28(31,32)33/h4-11H,12H2,1-3H3/q+1.

What are the key properties of 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 512.52 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-8-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 169033811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).