(3S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride

• ChemBase ID: 239248
• Molecular Formular: C8H12ClF2NO2
• Molecular Mass: 227.6361864
• Monoisotopic Mass: 227.05246275
• SMILES: C1(C2[C@H](NC(C1)CC2)C(=O)O)(F)F.Cl
• Canonical SMILES: OC(=O)[C@H]1NC2CCC1C(C2)(F)F.Cl
• InChI: 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/t4?,5?,6-;/m0./s1
• InChIKey: ZCCUBHAHHXDAJR-MMYXBGEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride
• Synonyms: (3S)-5,5-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378706
• PubChem SID: 164295158
• PubChem CID: 71756367

CALCULATED PROPERTIES

• Acid pKa: 1.7027985
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4992176
• LogD (pH = 7.4): -1.5032537
• Log P: -1.4992917
• Molar Refractivity: 39.2887 cm^3
• Polarizability: 15.741917 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.254

Product Information

• Purity: 95%