6,6-difluoro-3-azabicyclo[3.1.0]hexane hydrochloride

• ChemBase ID: 65100
• Molecular Formular: C5H8ClF2N
• Molecular Mass: 155.5735264
• Monoisotopic Mass: 155.03133338
• SMILES: C1NCC2C1C2(F)F.Cl
• Canonical SMILES: FC1(F)C2C1CNC2.Cl
• InChI: InChI=1S/C5H7F2N.ClH/c6-5(7)3-1-8-2-4(3)5;/h3-4,8H,1-2H2;1H
• InChIKey: BVCCCDHBLPVHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-difluoro-3-azabicyclo[3.1.0]hexane hydrochloride
• IUPAC Traditional name: 6,6-difluoro-3-azabicyclo[3.1.0]hexane hydrochloride
• Synonyms: 6,6-Difluoro-3-azabicyclo[3.1.0]hexane hydrochloride

Database IDs

• CAS Number: 1215166-78-1
• MDL Number: MFCD16039587
• PubChem SID: 162030839
• PubChem CID: 45158912

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.949491
• LogD (pH = 7.4): -2.2901013
• Log P: 0.27228606
• Molar Refractivity: 24.5382 cm^3
• Polarizability: 9.602698 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.483

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97+%