8,8-difluoro-2-azabicyclo[5.1.0]octane

• ChemBase ID: 281929
• Molecular Formular: C7H11F2N
• Molecular Mass: 147.1657464
• Monoisotopic Mass: 147.0859558
• SMILES: C1(C2C1NCCCC2)(F)F
• Canonical SMILES: FC1(F)C2C1CCCCN2
• InChI: InChI=1S/C7H11F2N/c8-7(9)5-3-1-2-4-10-6(5)7/h5-6,10H,1-4H2
• InChIKey: NBWNFBKHWDGOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,8-difluoro-2-azabicyclo[5.1.0]octane
• IUPAC Traditional name: 8,8-difluoro-2-azabicyclo[5.1.0]octane
• Synonyms: 8,8-difluoro-2-azabicyclo[5.1.0]octane

Database IDs

• MDL Number: MFCD16547751
• PubChem SID: 180667460
• PubChem CID: 47003587

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.11637806
• LogD (pH = 7.4): 1.3537099
• Log P: 1.4560658
• Molar Refractivity: 33.608 cm^3
• Polarizability: 13.200877 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%