(3S)-6,6-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride

• ChemBase ID: 239249
• Molecular Formular: C8H12ClF2NO2
• Molecular Mass: 227.6361864
• Monoisotopic Mass: 227.05246275
• SMILES: N1[C@@H](C2CC(C1CC2)(F)F)C(=O)O.Cl
• Canonical SMILES: OC(=O)[C@H]1NC2CCC1CC2(F)F.Cl
• InChI: InChI=1S/C8H11F2NO2.ClH/c9-8(10)3-4-1-2-5(8)11-6(4)7(12)13;/h4-6,11H,1-3H2,(H,12,13);1H/t4?,5?,6-;/m0./s1
• InChIKey: OGUBDDBTTQOMKI-MMYXBGEXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-6,6-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride
• IUPAC Traditional name: (3S)-6,6-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride
• Synonyms: (3S)-6,6-difluoro-2-azabicyclo[2.2.2]octane-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378707
• PubChem SID: 164295159
• PubChem CID: 71756369

CALCULATED PROPERTIES

• Acid pKa: 2.9619982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1193998
• LogD (pH = 7.4): -2.2983975
• Log P: -1.0227005
• Molar Refractivity: 39.8539 cm^3
• Polarizability: 15.742139 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%