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

C23H26BrF3N2O2 — CID 45135183

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

3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (PubChem CID 45135183) has the molecular formula C23H26BrF3N2O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

Molecular Properties

• Compound Name: 3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
• PubChem CID: 45135183
• Molecular Formula: C23H26BrF3N2O2
• Molecular Weight: 499.37 g/mol
• Exact Mass: 498.11
• IUPAC Name: 3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide
• SMILES: CCOc1ccc(C2(O)CN(c3cccc(C(F)(F)F)c3)C3=[N+]2CCCCC3)cc1.[Br-]
• InChI: InChI=1S/C23H26F3N2O2.BrH/c1-2-30-20-12-10-17(11-13-20)22(29)16-27(21-9-4-3-5-14-28(21)22)19-8-6-7-18(15-19)23(24,25)26;/h6-8,10-13,15,29H,2-5,9,14,16H2,1H3;1H/q+1;/p-1
• InChIKey: AAOZZCRNSSYRAH-UHFFFAOYSA-M
• XLogP: 1.76
• TPSA: 35.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.37
LogP ≤ 5	1.76
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-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide?

The IUPAC name of 3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide (CID 45135183) is 3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide.

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

The canonical SMILES for 3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is CCOc1ccc(C2(O)CN(c3cccc(C(F)(F)F)c3)C3=[N+]2CCCCC3)cc1.[Br-].

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

The InChIKey is AAOZZCRNSSYRAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H26F3N2O2.BrH/c1-2-30-20-12-10-17(11-13-20)22(29)16-27(21-9-4-3-5-14-28(21)22)19-8-6-7-18(15-19)23(24,25)26;/h6-8,10-13,15,29H,2-5,9,14,16H2,1H3;1H/q+1;/p-1.

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

3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide has a molecular weight of 499.37 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol bromide is sourced from PubChem (CID 45135183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).