6,6-difluoro-3-azabicyclo[3.1.1]heptane

• ChemBase ID: 282096
• Molecular Formular: C6H9F2N
• Molecular Mass: 133.1391664
• Monoisotopic Mass: 133.07030573
• SMILES: C1(C2CC1CNC2)(F)F
• Canonical SMILES: FC1(F)C2CNCC1C2
• InChI: InChI=1S/C6H9F2N/c7-6(8)4-1-5(6)3-9-2-4/h4-5,9H,1-3H2
• InChIKey: OPKGZZULJOUJEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-difluoro-3-azabicyclo[3.1.1]heptane
• IUPAC Traditional name: 6,6-difluoro-3-azabicyclo[3.1.1]heptane
• Synonyms: 6,6-difluoro-3-azabicyclo[3.1.1]heptane

Database IDs

• MDL Number: MFCD19442724
• PubChem SID: 180667627
• PubChem CID: 50989409

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.39255
• LogD (pH = 7.4): -1.0639907
• Log P: 0.7168547
• Molar Refractivity: 29.1392 cm^3
• Polarizability: 11.396165 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.076

Product Information

• Purity: 95%