1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane

C5H10FN2+ — CID 166102695

IUPAC1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane
SMILESFC12C[NH2+]CC(C1)N2
InChIInChI=1S/C5H9FN2/c6-5-1-4(8-5)2-7-3-5/h4,7-8H,1-3H2/p+1
InChIKeyAIOPQVUCVVNEGE-UHFFFAOYSA-O
MW117.15 g/mol
LogP-1.41
Rot. Bonds

About 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane

1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane (PubChem CID 166102695) has the molecular formula C5H10FN2+ and a molecular weight of 117.15 g/mol. Its IUPAC name is 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane
PubChem CID166102695
Molecular FormulaC5H10FN2+
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane
SMILESFC12C[NH2+]CC(C1)N2
InChIInChI=1S/C5H9FN2/c6-5-1-4(8-5)2-7-3-5/h4,7-8H,1-3H2/p+1
InChIKeyAIOPQVUCVVNEGE-UHFFFAOYSA-O
XLogP-1.41
TPSA28.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane?
The IUPAC name of 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane (CID 166102695) is 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane.
What is the SMILES notation for 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane?
The canonical SMILES for 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane is FC12C[NH2+]CC(C1)N2.
What is the InChIKey of 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane?
The InChIKey is AIOPQVUCVVNEGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9FN2/c6-5-1-4(8-5)2-7-3-5/h4,7-8H,1-3H2/p+1.
What are the key properties of 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane?
1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane has a molecular weight of 117.15 g/mol, XLogP of -1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-aza-3-azoniabicyclo[3.1.1]heptane is sourced from PubChem (CID 166102695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).