6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate

C7H5F2NO2 — CID 174410413

IUPAC6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate
SMILESO=C(F)OF.c1cc2nc(c1)C2
InChIInChI=1S/C6H5N.CF2O2/c1-2-5-4-6(3-1)7-5;2-1(4)5-3/h1-3H,4H2;
InChIKeyFRMYBOZEHIYVKX-UHFFFAOYSA-N
MW173.12 g/mol
LogP1.96
Rot. Bonds

About 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate

6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate (PubChem CID 174410413) has the molecular formula C7H5F2NO2 and a molecular weight of 173.12 g/mol. Its IUPAC name is 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate.

Molecular Properties

Compound Name6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate
PubChem CID174410413
Molecular FormulaC7H5F2NO2
Molecular Weight173.12 g/mol
Exact Mass173.03
IUPAC Name6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate
SMILESO=C(F)OF.c1cc2nc(c1)C2
InChIInChI=1S/C6H5N.CF2O2/c1-2-5-4-6(3-1)7-5;2-1(4)5-3/h1-3H,4H2;
InChIKeyFRMYBOZEHIYVKX-UHFFFAOYSA-N
XLogP1.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.12
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate?
The IUPAC name of 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate (CID 174410413) is 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate.
What is the SMILES notation for 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate?
The canonical SMILES for 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate is O=C(F)OF.c1cc2nc(c1)C2.
What is the InChIKey of 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate?
The InChIKey is FRMYBOZEHIYVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N.CF2O2/c1-2-5-4-6(3-1)7-5;2-1(4)5-3/h1-3H,4H2;.
What are the key properties of 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate?
6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate has a molecular weight of 173.12 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azabicyclo[3.1.1]hepta-1(6),2,4-triene;fluoro carbonofluoridate is sourced from PubChem (CID 174410413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).