(1R,5R,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane hydrochloride

• ChemBase ID: 281401
• Molecular Formular: C6H9ClF3N
• Molecular Mass: 187.5905696
• Monoisotopic Mass: 187.03756163
• SMILES: [C@@H]1([C@H]2[C@@H]1CCN2)C(F)(F)F.Cl
• Canonical SMILES: FC([C@H]1[C@H]2[C@@H]1CCN2)(F)F.Cl
• InChI: InChI=1S/C6H8F3N.ClH/c7-6(8,9)4-3-1-2-10-5(3)4;/h3-5,10H,1-2H2;1H/t3-,4-,5-;/m1./s1
• InChIKey: COMBNBLVOLGGQN-DEVUXVJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane hydrochloride
• IUPAC Traditional name: (1R,5R,6R)-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane hydrochloride
• Synonyms: trans-6-(trifluoromethyl)-2-azabicyclo[3.1.0]hexane hydrochloride

Database IDs

• MDL Number: MFCD11858194
• PubChem SID: 180666932
• PubChem CID: 45792563

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5515885
• LogD (pH = 7.4): -1.5934654
• Log P: 0.77009416
• Molar Refractivity: 29.8971 cm^3
• Polarizability: 11.3273535 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.884

Product Information

• Purity: 95%