2,2-difluoro-6-azabicyclo[3.2.2]nonane-5-carboxylic acid hydrochloride

• ChemBase ID: 239244
• Molecular Formular: C9H14ClF2NO2
• Molecular Mass: 241.6627664
• Monoisotopic Mass: 241.06811281
• SMILES: C12(NCC(C(CC1)(F)F)CC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12CCC(CN1)C(CC2)(F)F.Cl
• InChI: InChI=1S/C9H13F2NO2.ClH/c10-9(11)4-3-8(7(13)14)2-1-6(9)5-12-8;/h6,12H,1-5H2,(H,13,14);1H
• InChIKey: MMFVSBMNCHCHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-6-azabicyclo[3.2.2]nonane-5-carboxylic acid hydrochloride
• IUPAC Traditional name: 2,2-difluoro-6-azabicyclo[3.2.2]nonane-5-carboxylic acid hydrochloride
• Synonyms: 2,2-difluoro-6-azabicyclo[3.2.2]nonane-5-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD22378703
• PubChem SID: 164295154
• PubChem CID: 71756361

CALCULATED PROPERTIES

• Acid pKa: 1.8116895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4051057
• LogD (pH = 7.4): -1.4061885
• Log P: -1.4050871
• Molar Refractivity: 44.7518 cm^3
• Polarizability: 17.537 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%