1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane

C15H21FN+ — CID 123913820

IUPAC1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane
SMILESFc1ccc(CC[N+]23CCC(CC2)CC3)cc1
InChIInChI=1S/C15H21FN/c16-15-3-1-13(2-4-15)5-9-17-10-6-14(7-11-17)8-12-17/h1-4,14H,5-12H2/q+1
InChIKeyCWOGYMZAFROBIO-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.00
Rot. Bonds3

About 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane

1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 123913820) has the molecular formula C15H21FN+ and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID123913820
Molecular FormulaC15H21FN+
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane
SMILESFc1ccc(CC[N+]23CCC(CC2)CC3)cc1
InChIInChI=1S/C15H21FN/c16-15-3-1-13(2-4-15)5-9-17-10-6-14(7-11-17)8-12-17/h1-4,14H,5-12H2/q+1
InChIKeyCWOGYMZAFROBIO-UHFFFAOYSA-N
XLogP3.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-(2-phenylethyl)-
CID 9513
3-Phenylquinuclidine
CID 604334
3-(4-Phenylphenyl)-1-azabicyclo[2.2.2]octane
CID 9795241
3-((E)-2-(4-Phenylphenyl)ethenyl)-1-azabicyclo(2.2.2)octane
CID 19077549
3-[2-(4-Phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane
CID 19077556
3-Benzhydrylquinuclidine
CID 23169640
3-Benzyl-1-butyl-1-azonia-bicyclo[2.2.2]octane
CID 16682275
Quinulcidine, 3-benzylideno-
CID 5364095
(S)-3-Phenyl-1-propyl-piperidine
CID 10330528
1-(3-Phenylpropyl)piperidine
CID 11171707
4-Benzyl-1-[(3-fluorophenyl)methyl]piperidine
CID 792536
4-Benzyl-1-(2-fluorobenzyl)piperidine
CID 1377046

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane (CID 123913820) is 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane is Fc1ccc(CC[N+]23CCC(CC2)CC3)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is CWOGYMZAFROBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN/c16-15-3-1-13(2-4-15)5-9-17-10-6-14(7-11-17)8-12-17/h1-4,14H,5-12H2/q+1.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane?
1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 234.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 123913820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).