6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane hydrochloride

• ChemBase ID: 273005
• Molecular Formular: C6H9ClF3N
• Molecular Mass: 187.5905696
• Monoisotopic Mass: 187.03756163
• SMILES: C1(C2C1CNC2)C(F)(F)F.Cl
• Canonical SMILES: FC(C1C2C1CNC2)(F)F.Cl
• InChI: InChI=1S/C6H8F3N.ClH/c7-6(8,9)5-3-1-10-2-4(3)5;/h3-5,10H,1-2H2;1H
• InChIKey: RJEVOPRUJWDKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane hydrochloride
• IUPAC Traditional name: 6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane hydrochloride
• Synonyms: 6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane hydrochloride

Database IDs

• MDL Number: MFCD18483239
• PubChem SID: 164328915
• PubChem CID: 47003425

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6413372
• LogD (pH = 7.4): -2.5192845
• Log P: 0.5988835
• Molar Refractivity: 30.1809 cm^3
• Polarizability: 11.327339 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.454

Product Information

• Purity: 95%