1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane

C9H19FN2+2 — CID 19391775

IUPAC1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCC[N+]12CC[N+](F)(CC1)CC2
InChIInChI=1S/C9H19FN2/c1-2-3-11-4-7-12(10,8-5-11)9-6-11/h2-9H2,1H3/q+2
InChIKeySXHOALYVOGJUBK-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.94
Rot. Bonds2

About 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane

1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 19391775) has the molecular formula C9H19FN2+2 and a molecular weight of 174.26 g/mol. Its IUPAC name is 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID19391775
Molecular FormulaC9H19FN2+2
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCCC[N+]12CC[N+](F)(CC1)CC2
InChIInChI=1S/C9H19FN2/c1-2-3-11-4-7-12(10,8-5-11)9-6-11/h2-9H2,1H3/q+2
InChIKeySXHOALYVOGJUBK-UHFFFAOYSA-N
XLogP0.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', '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-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane (CID 19391775) is 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane is CCC[N+]12CC[N+](F)(CC1)CC2.
What is the InChIKey of 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is SXHOALYVOGJUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2/c1-2-3-11-4-7-12(10,8-5-11)9-6-11/h2-9H2,1H3/q+2.
What are the key properties of 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane?
1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 174.26 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-propyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 19391775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).