1-fluoro-1-azoniabicyclo[2.2.2]octane

C7H13FN+ — CID 2737512

IUPAC1-fluoro-1-azoniabicyclo[2.2.2]octane
SMILESF[N+]12CCC(CC1)CC2
InChIInChI=1S/C7H13FN/c8-9-4-1-7(2-5-9)3-6-9/h7H,1-6H2/q+1
InChIKeyPTTMEAWWCLKJAD-UHFFFAOYSA-N
MW130.19 g/mol
LogP1.50
Rot. Bonds

About 1-fluoro-1-azoniabicyclo[2.2.2]octane

1-fluoro-1-azoniabicyclo[2.2.2]octane (PubChem CID 2737512) has the molecular formula C7H13FN+ and a molecular weight of 130.19 g/mol. Its IUPAC name is 1-fluoro-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-fluoro-1-azoniabicyclo[2.2.2]octane
PubChem CID2737512
Molecular FormulaC7H13FN+
Molecular Weight130.19 g/mol
Exact Mass130.10
IUPAC Name1-fluoro-1-azoniabicyclo[2.2.2]octane
SMILESF[N+]12CCC(CC1)CC2
InChIInChI=1S/C7H13FN/c8-9-4-1-7(2-5-9)3-6-9/h7H,1-6H2/q+1
InChIKeyPTTMEAWWCLKJAD-UHFFFAOYSA-N
XLogP1.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-fluoro-1-azoniabicyclo[2.2.2]octane (CID 2737512) is 1-fluoro-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-fluoro-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-fluoro-1-azoniabicyclo[2.2.2]octane is F[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-fluoro-1-azoniabicyclo[2.2.2]octane?
The InChIKey is PTTMEAWWCLKJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN/c8-9-4-1-7(2-5-9)3-6-9/h7H,1-6H2/q+1.
What are the key properties of 1-fluoro-1-azoniabicyclo[2.2.2]octane?
1-fluoro-1-azoniabicyclo[2.2.2]octane has a molecular weight of 130.19 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 2737512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).