7,7-difluoro-2-azabicyclo[4.1.0]heptane

• ChemBase ID: 281928
• Molecular Formular: C6H9F2N
• Molecular Mass: 133.1391664
• Monoisotopic Mass: 133.07030573
• SMILES: C1(C2C1NCCC2)(F)F
• Canonical SMILES: FC1(F)C2C1CCCN2
• InChI: InChI=1S/C6H9F2N/c7-6(8)4-2-1-3-9-5(4)6/h4-5,9H,1-3H2
• InChIKey: UPDLNRKAPHAFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-difluoro-2-azabicyclo[4.1.0]heptane
• IUPAC Traditional name: 7,7-difluoro-2-azabicyclo[4.1.0]heptane
• Synonyms: 7,7-difluoro-2-azabicyclo[4.1.0]heptane

Database IDs

• MDL Number: MFCD16547750
• PubChem SID: 180667459
• PubChem CID: 47003586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.04156965
• LogD (pH = 7.4): 0.9582551
• Log P: 1.0114971
• Molar Refractivity: 29.007 cm^3
• Polarizability: 11.396411 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.206

Product Information

• Purity: 95%