9,9-difluoro-3-azabicyclo[3.3.1]nonane

• ChemBase ID: 282098
• Molecular Formular: C8H13F2N
• Molecular Mass: 161.1923264
• Monoisotopic Mass: 161.10160586
• SMILES: C1(C2CNCC1CCC2)(F)F
• Canonical SMILES: FC1(F)C2CCCC1CNC2
• InChI: InChI=1S/C8H13F2N/c9-8(10)6-2-1-3-7(8)5-11-4-6/h6-7,11H,1-5H2
• InChIKey: NGVPSBONRJASED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,9-difluoro-3-azabicyclo[3.3.1]nonane
• IUPAC Traditional name: 9,9-difluoro-3-azabicyclo[3.3.1]nonane
• Synonyms: 9,9-difluoro-3-azabicyclo[3.3.1]nonane

Database IDs

• MDL Number: MFCD19442725
• PubChem SID: 180667629
• PubChem CID: 50989412

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5799017
• LogD (pH = 7.4): -0.5608049
• Log P: 1.6059921
• Molar Refractivity: 38.3412 cm^3
• Polarizability: 15.01301 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%