7,7-difluoro-3-azabicyclo[4.1.0]heptane hydrochloride

• ChemBase ID: 234948
• Molecular Formular: C6H10ClF2N
• Molecular Mass: 169.6001064
• Monoisotopic Mass: 169.04698345
• SMILES: C1(C2C1CCNC2)(F)F.Cl
• Canonical SMILES: FC1(F)C2C1CCNC2.Cl
• InChI: InChI=1S/C6H9F2N.ClH/c7-6(8)4-1-2-9-3-5(4)6;/h4-5,9H,1-3H2;1H
• InChIKey: CUYZXBBHHFLWRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-difluoro-3-azabicyclo[4.1.0]heptane hydrochloride
• IUPAC Traditional name: 7,7-difluoro-3-azabicyclo[4.1.0]heptane hydrochloride
• Synonyms: 7,7-difluoro-3-azabicyclo[4.1.0]heptane hydrochloride

Database IDs

• MDL Number: MFCD22056345
• PubChem SID: 164290858
• PubChem CID: 71656098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.7228734
• LogD (pH = 7.4): -1.6594092
• Log P: 0.45577556
• Molar Refractivity: 29.5 cm^3
• Polarizability: 11.396162 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 0.076

Product Information

• Purity: 95%