1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid

C8H11F2NO2 — CID 141191769

IUPAC1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1C2CCC(F)(CC2)N1F
InChIInChI=1S/C8H11F2NO2/c9-8-3-1-5(2-4-8)6(7(12)13)11(8)10/h5-6H,1-4H2,(H,12,13)
InChIKeyXWAVHOSYBKRJBO-UHFFFAOYSA-N
MW191.18 g/mol
LogP1.50
Rot. Bonds1

About 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid

1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 141191769) has the molecular formula C8H11F2NO2 and a molecular weight of 191.18 g/mol. Its IUPAC name is 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID141191769
Molecular FormulaC8H11F2NO2
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESO=C(O)C1C2CCC(F)(CC2)N1F
InChIInChI=1S/C8H11F2NO2/c9-8-3-1-5(2-4-8)6(7(12)13)11(8)10/h5-6H,1-4H2,(H,12,13)
InChIKeyXWAVHOSYBKRJBO-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 141191769) is 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid is O=C(O)C1C2CCC(F)(CC2)N1F.
What is the InChIKey of 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is XWAVHOSYBKRJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2/c9-8-3-1-5(2-4-8)6(7(12)13)11(8)10/h5-6H,1-4H2,(H,12,13).
What are the key properties of 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid?
1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 191.18 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 141191769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).