(3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane

C16H20FN — CID 134171706

IUPAC(3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane
SMILESFc1cccc(CC/C=C2/CN3CCC2CC3)c1
InChIInChI=1S/C16H20FN/c17-16-6-2-4-13(11-16)3-1-5-15-12-18-9-7-14(15)8-10-18/h2,4-6,11,14H,1,3,7-10,12H2/b15-5-
InChIKeyNBFIRGGGYIQGIC-WCSRMQSCSA-N
MW245.34 g/mol
LogP3.41
Rot. Bonds3

About (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane

(3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane (PubChem CID 134171706) has the molecular formula C16H20FN and a molecular weight of 245.34 g/mol. Its IUPAC name is (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane
PubChem CID134171706
Molecular FormulaC16H20FN
Molecular Weight245.34 g/mol
Exact Mass245.16
IUPAC Name(3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane
SMILESFc1cccc(CC/C=C2/CN3CCC2CC3)c1
InChIInChI=1S/C16H20FN/c17-16-6-2-4-13(11-16)3-1-5-15-12-18-9-7-14(15)8-10-18/h2,4-6,11,14H,1,3,7-10,12H2/b15-5-
InChIKeyNBFIRGGGYIQGIC-WCSRMQSCSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-(3,3-diphenylallyl)-
CID 202718
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
4-Methyl-1-(5-phenyl-pentyl)-piperidine
CID 9992101
Piperidine, 1-(5-phenylpentyl)-
CID 10331473
4-Benzyl-1-(4-phenylbutyl)piperidine
CID 11722772
4-Benzyl-1-(3-phenylpropyl)piperidine
CID 23294399
4-Benzyl-1-(3,4-difluorobenzyl)piperidine
CID 1377232
3-Benzyl-1-butyl-1-azonia-bicyclo[2.2.2]octane
CID 16682275

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane (CID 134171706) is (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane is Fc1cccc(CC/C=C2/CN3CCC2CC3)c1.
What is the InChIKey of (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane?
The InChIKey is NBFIRGGGYIQGIC-WCSRMQSCSA-N. The full InChI is InChI=1S/C16H20FN/c17-16-6-2-4-13(11-16)3-1-5-15-12-18-9-7-14(15)8-10-18/h2,4-6,11,14H,1,3,7-10,12H2/b15-5-.
What are the key properties of (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane?
(3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane has a molecular weight of 245.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[3-(3-fluorophenyl)propylidene]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 134171706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).