(1R,6R,7S)-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane hydrochloride

• ChemBase ID: 266103
• Molecular Formular: C7H11ClF3N
• Molecular Mass: 201.6171496
• Monoisotopic Mass: 201.0532117
• SMILES: [C@H]1([C@H]2[C@@H]1CCCN2)C(F)(F)F.Cl
• Canonical SMILES: FC([C@@H]1[C@H]2[C@@H]1CCCN2)(F)F.Cl
• InChI: InChI=1S/C7H10F3N.ClH/c8-7(9,10)5-4-2-1-3-11-6(4)5;/h4-6,11H,1-3H2;1H/t4-,5+,6-;/m1./s1
• InChIKey: PCZLFRMXTFKADK-KJESCUSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6R,7S)-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane hydrochloride
• IUPAC Traditional name: (1R,6R,7S)-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane hydrochloride
• Synonyms: cis-7-(trifluoromethyl)-2-azabicyclo[4.1.0]heptane hydrochloride

Database IDs

• MDL Number: MFCD14705907
• PubChem SID: 164322013
• PubChem CID: 47003452

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8968513
• LogD (pH = 7.4): -0.32486638
• Log P: 1.1903334
• Molar Refractivity: 34.4981 cm^3
• Polarizability: 13.102677 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.443

Product Information

• Purity: 95%