2-benzyl-7-bromo-6-[3-(trifluoromethyl)phenoxy]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 96173
• Molecular Formular: C20H19BrF3NO
• Molecular Mass: 426.2701696
• Monoisotopic Mass: 425.06021089
• SMILES: N1(C2C(Oc3cc(ccc3)C(F)(F)F)CC(C1)C2Br)Cc1ccccc1
• Canonical SMILES: BrC1C2CN(C1C(C2)Oc1cccc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C20H19BrF3NO/c21-18-14-9-17(26-16-8-4-7-15(10-16)20(22,23)24)19(18)25(12-14)11-13-5-2-1-3-6-13/h1-8,10,14,17-19H,9,11-12H2
• InChIKey: SEUPHXGFZPGUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-7-bromo-6-[3-(trifluoromethyl)phenoxy]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-benzyl-7-bromo-6-[3-(trifluoromethyl)phenoxy]-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-benzyl-7-bromo-6-[3-(trifluoromethyl)phenoxy]-2-azabicyclo[2.2.1]heptane

Database IDs

• MDL Number: MFCD09259018
• PubChem SID: 162082822
• PubChem CID: 2781076

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1099906
• LogD (pH = 7.4): 4.834206
• Log P: 5.3600526
• Molar Refractivity: 98.0452 cm^3
• Polarizability: 37.313683 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false