[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

C29H33BrFNO2 — CID 11533794

IUPAC[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2.[Br-]
InChIInChI=1S/C29H33FNO2.BrH/c30-27-13-7-8-24(22-27)23-33-21-20-31-17-14-28(15-18-31,16-19-31)29(32,25-9-3-1-4-10-25)26-11-5-2-6-12-26;/h1-13,22,32H,14-21,23H2;1H/q+1;/p-1
InChIKeyVLBDNNHJSKOGCJ-UHFFFAOYSA-M
MW526.49 g/mol
LogP2.28
Rot. Bonds8

About [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide

[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (PubChem CID 11533794) has the molecular formula C29H33BrFNO2 and a molecular weight of 526.49 g/mol. Its IUPAC name is [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.

Molecular Properties

Compound Name[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
PubChem CID11533794
Molecular FormulaC29H33BrFNO2
Molecular Weight526.49 g/mol
Exact Mass525.17
IUPAC Name[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
SMILESOC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2.[Br-]
InChIInChI=1S/C29H33FNO2.BrH/c30-27-13-7-8-24(22-27)23-33-21-20-31-17-14-28(15-18-31,16-19-31)29(32,25-9-3-1-4-10-25)26-11-5-2-6-12-26;/h1-13,22,32H,14-21,23H2;1H/q+1;/p-1
InChIKeyVLBDNNHJSKOGCJ-UHFFFAOYSA-M
XLogP2.28
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 52.28
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 [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The IUPAC name of [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide (CID 11533794) is [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide.
What is the SMILES notation for [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The canonical SMILES for [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3cccc(F)c3)(CC1)CC2.[Br-].
What is the InChIKey of [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
The InChIKey is VLBDNNHJSKOGCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33FNO2.BrH/c30-27-13-7-8-24(22-27)23-33-21-20-31-17-14-28(15-18-31,16-19-31)29(32,25-9-3-1-4-10-25)26-11-5-2-6-12-26;/h1-13,22,32H,14-21,23H2;1H/q+1;/p-1.
What are the key properties of [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide?
[1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide has a molecular weight of 526.49 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(3-fluorophenyl)methoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide is sourced from PubChem (CID 11533794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).