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

C21H21BrF3N2O+ — CID 3474053

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

3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (PubChem CID 3474053) has the molecular formula C21H21BrF3N2O+ and a molecular weight of 454.31 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
• PubChem CID: 3474053
• Molecular Formula: C21H21BrF3N2O+
• Molecular Weight: 454.31 g/mol
• Exact Mass: 453.08
• IUPAC Name: 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol
• SMILES: OC1(c2ccc(Br)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2
• InChI: InChI=1S/C21H21BrF3N2O/c22-17-10-8-15(9-11-17)20(28)14-26(19-7-2-1-3-12-27(19)20)18-6-4-5-16(13-18)21(23,24)25/h4-6,8-11,13,28H,1-3,7,12,14H2/q+1
• InChIKey: VOKMVWIOJGOVLC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 26.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.31
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
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 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The IUPAC name of 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol (CID 3474053) is 3-(4-bromophenyl)-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-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol?

The canonical SMILES for 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is OC1(c2ccc(Br)cc2)CN(c2cccc(C(F)(F)F)c2)C2=[N+]1CCCCC2.

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

The InChIKey is VOKMVWIOJGOVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3N2O/c22-17-10-8-15(9-11-17)20(28)14-26(19-7-2-1-3-12-27(19)20)18-6-4-5-16(13-18)21(23,24)25/h4-6,8-11,13,28H,1-3,7,12,14H2/q+1.

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

3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol has a molecular weight of 454.31 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-1-[3-(trifluoromethyl)phenyl]-2,5,6,7,8,9-hexahydroimidazo[1,2-a]azepin-4-ium-3-ol is sourced from PubChem (CID 3474053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).