2,2-difluoro-6-azabicyclo[3.2.1]octane-5-carboxylic acid hydrochloride

• ChemBase ID: 239243
• Molecular Formular: C8H12ClF2NO2
• Molecular Mass: 227.6361864
• Monoisotopic Mass: 227.05246275
• SMILES: C12(NCC(C(CC2)(F)F)C1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12NCC(C2)C(CC1)(F)F.Cl
• InChI: InChI=1S/C8H11F2NO2.ClH/c9-8(10)2-1-7(6(12)13)3-5(8)4-11-7;/h5,11H,1-4H2,(H,12,13);1H
• InChIKey: KIAVITOJECFOSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-6-azabicyclo[3.2.1]octane-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2,2-difluoro-6-azabicyclo[3.2.1]octane-5-carboxylic acid hydrochloride
• Synonyms: 2,2-difluoro-6-azabicyclo[3.2.1]octane-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378702
• PubChem SID: 164295153
• PubChem CID: 71756359

CALCULATED PROPERTIES

• Acid pKa: 1.6737539
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.849844
• LogD (pH = 7.4): -1.8499389
• Log P: -1.8498113
• Molar Refractivity: 40.1508 cm^3
• Polarizability: 15.7419 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.239

Product Information

• Purity: 95%