bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide

C29H32BrF2NO2 — CID 11642406

IUPACbis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
SMILESOC(c1cccc(F)c1)(c1cccc(F)c1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C29H32F2NO2.BrH/c30-26-10-4-8-24(20-26)29(33,25-9-5-11-27(31)21-25)28-12-15-32(16-13-28,17-14-28)18-19-34-22-23-6-2-1-3-7-23;/h1-11,20-21,33H,12-19,22H2;1H/q+1;/p-1
InChIKeyFTFQOHPIVJFSFN-UHFFFAOYSA-M
MW544.48 g/mol
LogP2.42
Rot. Bonds8

About bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide

bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (PubChem CID 11642406) has the molecular formula C29H32BrF2NO2 and a molecular weight of 544.48 g/mol. Its IUPAC name is bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.

Molecular Properties

Compound Namebis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
PubChem CID11642406
Molecular FormulaC29H32BrF2NO2
Molecular Weight544.48 g/mol
Exact Mass543.16
IUPAC Namebis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide
SMILESOC(c1cccc(F)c1)(c1cccc(F)c1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-]
InChIInChI=1S/C29H32F2NO2.BrH/c30-26-10-4-8-24(20-26)29(33,25-9-5-11-27(31)21-25)28-12-15-32(16-13-28,17-14-28)18-19-34-22-23-6-2-1-3-7-23;/h1-11,20-21,33H,12-19,22H2;1H/q+1;/p-1
InChIKeyFTFQOHPIVJFSFN-UHFFFAOYSA-M
XLogP2.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The IUPAC name of bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide (CID 11642406) is bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide.
What is the SMILES notation for bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The canonical SMILES for bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is OC(c1cccc(F)c1)(c1cccc(F)c1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2.[Br-].
What is the InChIKey of bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
The InChIKey is FTFQOHPIVJFSFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32F2NO2.BrH/c30-26-10-4-8-24(20-26)29(33,25-9-5-11-27(31)21-25)28-12-15-32(16-13-28,17-14-28)18-19-34-22-23-6-2-1-3-7-23;/h1-11,20-21,33H,12-19,22H2;1H/q+1;/p-1.
What are the key properties of bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide?
bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide has a molecular weight of 544.48 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol bromide is sourced from PubChem (CID 11642406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).