6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane

• ChemBase ID: 282240
• Molecular Formular: C7H11F2N
• Molecular Mass: 147.1657464
• Monoisotopic Mass: 147.0859558
• SMILES: C12(CC1CNCC2)C(F)F
• Canonical SMILES: FC(C12CCNCC2C1)F
• InChI: InChI=1S/C7H11F2N/c8-6(9)7-1-2-10-4-5(7)3-7/h5-6,10H,1-4H2
• InChIKey: PJMSQHVKWDGWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane
• IUPAC Traditional name: 6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane
• Synonyms: 6-(difluoromethyl)-3-azabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD17480516
• PubChem SID: 180667771
• PubChem CID: 50989403

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6544383
• LogD (pH = 7.4): -2.191454
• Log P: 0.57689875
• Molar Refractivity: 33.9703 cm^3
• Polarizability: 13.1999855 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.355

Product Information

• Purity: 95%