1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane

C7H9FN2O — CID 139794191

IUPAC1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane
SMILESO=C=NC12CNCC(F)(C1)C2
InChIInChI=1S/C7H9FN2O/c8-6-1-7(2-6,10-5-11)4-9-3-6/h9H,1-4H2
InChIKeyGIFNBOKSFZXEOW-UHFFFAOYSA-N
MW156.16 g/mol
LogP0.17
Rot. Bonds1

About 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane

1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane (PubChem CID 139794191) has the molecular formula C7H9FN2O and a molecular weight of 156.16 g/mol. Its IUPAC name is 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane
PubChem CID139794191
Molecular FormulaC7H9FN2O
Molecular Weight156.16 g/mol
Exact Mass156.07
IUPAC Name1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane
SMILESO=C=NC12CNCC(F)(C1)C2
InChIInChI=1S/C7H9FN2O/c8-6-1-7(2-6,10-5-11)4-9-3-6/h9H,1-4H2
InChIKeyGIFNBOKSFZXEOW-UHFFFAOYSA-N
XLogP0.17
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane (CID 139794191) is 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane is O=C=NC12CNCC(F)(C1)C2.
What is the InChIKey of 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane?
The InChIKey is GIFNBOKSFZXEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2O/c8-6-1-7(2-6,10-5-11)4-9-3-6/h9H,1-4H2.
What are the key properties of 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane?
1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane has a molecular weight of 156.16 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-isocyanato-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 139794191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).