2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 51493
• Molecular Formular: C6H8F3N
• Molecular Mass: 151.1296296
• Monoisotopic Mass: 151.06088392
• SMILES: C12C(C1)CNC2C(F)(F)F
• Canonical SMILES: FC(C1NCC2C1C2)(F)F
• InChI: InChI=1S/C6H8F3N/c7-6(8,9)5-4-1-3(4)2-10-5/h3-5,10H,1-2H2
• InChIKey: HBRBRBLVWXHRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: 2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane
• Synonyms: 2-(Trifluoromethyl)-3-azabicyclo[3.1.0]hexane; 3-Aza-2-(trifluoromethyl)bicyclo[3.1.0]hexane

Database IDs

• MDL Number: MFCD14525504
• PubChem SID: 162056256
• PubChem CID: 45790957

CALCULATED PROPERTIES

• Log P: 1.0494334
• Molar Refractivity: 29.8947 cm^3
• Polarizability: 11.327705 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.29950485
• LogD (pH = 7.4): 1.0248055

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%