2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane

C9H19FN2+2 — CID 123843456

IUPAC2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C)(CC1)C(CF)C2
InChIInChI=1S/C9H19FN2/c1-11-3-5-12(2,6-4-11)9(7-10)8-11/h9H,3-8H2,1-2H3/q+2
InChIKeyBZRYMLQXZRKIKD-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.24
Rot. Bonds1

About 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane

2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 123843456) has the molecular formula C9H19FN2+2 and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID123843456
Molecular FormulaC9H19FN2+2
Molecular Weight174.26 g/mol
Exact Mass174.15
IUPAC Name2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESC[N+]12CC[N+](C)(CC1)C(CF)C2
InChIInChI=1S/C9H19FN2/c1-11-3-5-12(2,6-4-11)9(7-10)8-11/h9H,3-8H2,1-2H3/q+2
InChIKeyBZRYMLQXZRKIKD-UHFFFAOYSA-N
XLogP0.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.24
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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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane (CID 123843456) is 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane is C[N+]12CC[N+](C)(CC1)C(CF)C2.
What is the InChIKey of 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is BZRYMLQXZRKIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19FN2/c1-11-3-5-12(2,6-4-11)9(7-10)8-11/h9H,3-8H2,1-2H3/q+2.
What are the key properties of 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane?
2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 174.26 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-1,4-dimethyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 123843456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).