4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane

C8H17FN2+2 — CID 19911835

IUPAC4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(F)CC[N+]1(C)CC2
InChIInChI=1S/C8H17FN2/c1-8-7-11(9)5-3-10(8,2)4-6-11/h8H,3-7H2,1-2H3/q+2
InChIKeyMCGKLRKBPKRHPX-UHFFFAOYSA-N
MW160.24 g/mol
LogP0.55
Rot. Bonds

About 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane

4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane (PubChem CID 19911835) has the molecular formula C8H17FN2+2 and a molecular weight of 160.24 g/mol. Its IUPAC name is 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane
PubChem CID19911835
Molecular FormulaC8H17FN2+2
Molecular Weight160.24 g/mol
Exact Mass160.14
IUPAC Name4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane
SMILESCC1C[N+]2(F)CC[N+]1(C)CC2
InChIInChI=1S/C8H17FN2/c1-8-7-11(9)5-3-10(8,2)4-6-11/h8H,3-7H2,1-2H3/q+2
InChIKeyMCGKLRKBPKRHPX-UHFFFAOYSA-N
XLogP0.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 50.55
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'}

Analyze 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The IUPAC name of 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane (CID 19911835) is 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane.
What is the SMILES notation for 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The canonical SMILES for 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane is CC1C[N+]2(F)CC[N+]1(C)CC2.
What is the InChIKey of 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane?
The InChIKey is MCGKLRKBPKRHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN2/c1-8-7-11(9)5-3-10(8,2)4-6-11/h8H,3-7H2,1-2H3/q+2.
What are the key properties of 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane?
4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane has a molecular weight of 160.24 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,2-dimethyl-1,4-diazoniabicyclo[2.2.2]octane is sourced from PubChem (CID 19911835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).