[1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide

C35H47Br2F2NO — CID 173175017

About [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide

[1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide (PubChem CID 173175017) has the molecular formula C35H47Br2F2NO and a molecular weight of 695.57 g/mol. Its IUPAC name is [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide.

Molecular Properties

• Compound Name: [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide
• PubChem CID: 173175017
• Molecular Formula: C35H47Br2F2NO
• Molecular Weight: 695.57 g/mol
• Exact Mass: 693.20
• IUPAC Name: [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide
• SMILES: Br.CCCCCCCC.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3c(F)cccc3F)(CC1)CC2.[Br-]
• InChI: InChI=1S/C27H28F2NO.C8H18.2BrH/c28-24-12-7-13-25(29)23(24)20-30-17-14-26(15-18-30,16-19-30)27(31,21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-3-5-7-8-6-4-2;;/h1-13,31H,14-20H2;3-8H2,1-2H3;2*1H/q+1;;;/p-1
• InChIKey: JVVPIMWNIOICNJ-UHFFFAOYSA-M
• XLogP: 6.35
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide?

The IUPAC name of [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide (CID 173175017) is [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide.

What is the SMILES notation for [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide?

The canonical SMILES for [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide is Br.CCCCCCCC.OC(c1ccccc1)(c1ccccc1)C12CC[N+](Cc3c(F)cccc3F)(CC1)CC2.[Br-].

What is the InChIKey of [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide?

The InChIKey is JVVPIMWNIOICNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H28F2NO.C8H18.2BrH/c28-24-12-7-13-25(29)23(24)20-30-17-14-26(15-18-30,16-19-30)27(31,21-8-3-1-4-9-21)22-10-5-2-6-11-22;1-3-5-7-8-6-4-2;;/h1-13,31H,14-20H2;3-8H2,1-2H3;2*1H/q+1;;;/p-1.

What are the key properties of [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide?

[1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide has a molecular weight of 695.57 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2,6-difluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;octane;bromide;hydrobromide is sourced from PubChem (CID 173175017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).