3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

C19H20F3N2OS+ — CID 3809655

About 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol

3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 3809655) has the molecular formula C19H20F3N2OS+ and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

• Compound Name: 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
• PubChem CID: 3809655
• Molecular Formula: C19H20F3N2OS+
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.12
• IUPAC Name: 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
• SMILES: OC1(c2cccs2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2
• InChI: InChI=1S/C19H20F3N2OS/c20-19(21,22)14-6-4-7-15(12-14)23-13-18(25,16-8-5-11-26-16)24-10-3-1-2-9-17(23)24/h4-8,11-12,25H,1-3,9-10,13H2/q+1
• InChIKey: KYSGVHZUAPQQRT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 26.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The IUPAC name of 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 3809655) is 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

What is the SMILES notation for 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The canonical SMILES for 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is OC1(c2cccs2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2.

What is the InChIKey of 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The InChIKey is KYSGVHZUAPQQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N2OS/c20-19(21,22)14-6-4-7-15(12-14)23-13-18(25,16-8-5-11-26-16)24-10-3-1-2-9-17(23)24/h4-8,11-12,25H,1-3,9-10,13H2/q+1.

What are the key properties of 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 381.44 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 3809655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).