5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride

C8H12ClF2NO2 — CID 122200620

IUPAC5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1NC2CCC1C(F)(F)C2
InChIInChI=1S/C8H11F2NO2.ClH/c9-8(10)3-4-1-2-5(8)6(11-4)7(12)13;/h4-6,11H,1-3H2,(H,12,13);1H
InChIKeyZCCUBHAHHXDAJR-UHFFFAOYSA-N
MW227.64 g/mol
LogP1.27
Rot. Bonds1

About 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride

5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride (PubChem CID 122200620) has the molecular formula C8H12ClF2NO2 and a molecular weight of 227.64 g/mol. Its IUPAC name is 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
PubChem CID122200620
Molecular FormulaC8H12ClF2NO2
Molecular Weight227.64 g/mol
Exact Mass227.05
IUPAC Name5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1NC2CCC1C(F)(F)C2
InChIInChI=1S/C8H11F2NO2.ClH/c9-8(10)3-4-1-2-5(8)6(11-4)7(12)13;/h4-6,11H,1-3H2,(H,12,13);1H
InChIKeyZCCUBHAHHXDAJR-UHFFFAOYSA-N
XLogP1.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.64
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?
The IUPAC name of 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride (CID 122200620) is 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?
The canonical SMILES for 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride is Cl.O=C(O)C1NC2CCC1C(F)(F)C2.
What is the InChIKey of 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?
The InChIKey is ZCCUBHAHHXDAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO2.ClH/c9-8(10)3-4-1-2-5(8)6(11-4)7(12)13;/h4-6,11H,1-3H2,(H,12,13);1H.
What are the key properties of 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride?
5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride has a molecular weight of 227.64 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 122200620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).