1-fluoro-3,6-diazabicyclo[3.1.1]heptane

C5H9FN2 — CID 166102696

IUPAC1-fluoro-3,6-diazabicyclo[3.1.1]heptane
SMILESFC12CNCC(C1)N2
InChIInChI=1S/C5H9FN2/c6-5-1-4(8-5)2-7-3-5/h4,7-8H,1-3H2
InChIKeyAIOPQVUCVVNEGE-UHFFFAOYSA-N
MW116.14 g/mol
LogP-0.38
Rot. Bonds

About 1-fluoro-3,6-diazabicyclo[3.1.1]heptane

1-fluoro-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 166102696) has the molecular formula C5H9FN2 and a molecular weight of 116.14 g/mol. Its IUPAC name is 1-fluoro-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-fluoro-3,6-diazabicyclo[3.1.1]heptane
PubChem CID166102696
Molecular FormulaC5H9FN2
Molecular Weight116.14 g/mol
Exact Mass116.07
IUPAC Name1-fluoro-3,6-diazabicyclo[3.1.1]heptane
SMILESFC12CNCC(C1)N2
InChIInChI=1S/C5H9FN2/c6-5-1-4(8-5)2-7-3-5/h4,7-8H,1-3H2
InChIKeyAIOPQVUCVVNEGE-UHFFFAOYSA-N
XLogP-0.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.14
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 1-fluoro-3,6-diazabicyclo[3.1.1]heptane (CID 166102696) is 1-fluoro-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 1-fluoro-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 1-fluoro-3,6-diazabicyclo[3.1.1]heptane is FC12CNCC(C1)N2.
What is the InChIKey of 1-fluoro-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is AIOPQVUCVVNEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9FN2/c6-5-1-4(8-5)2-7-3-5/h4,7-8H,1-3H2.
What are the key properties of 1-fluoro-3,6-diazabicyclo[3.1.1]heptane?
1-fluoro-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 116.14 g/mol, XLogP of -0.38, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 166102696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).