3-benzyl-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase ID: 282123
• Molecular Formular: C15H18F3NO
• Molecular Mass: 285.3047296
• Monoisotopic Mass: 285.13404886
• SMILES: C1(C2CN(CC1CC2)Cc1ccccc1)(C(F)(F)F)O
• Canonical SMILES: FC(C1(O)C2CCC1CN(C2)Cc1ccccc1)(F)F
• InChI: InChI=1S/C15H18F3NO/c16-15(17,18)14(20)12-6-7-13(14)10-19(9-12)8-11-4-2-1-3-5-11/h1-5,12-13,20H,6-10H2
• InChIKey: SMVCCYJZLWCSRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC Traditional name: 3-benzyl-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octan-8-ol
• Synonyms: 3-benzyl-8-(trifluoromethyl)-3-azabicyclo[3.2.1]octan-8-ol

Database IDs

• MDL Number: MFCD19442732
• PubChem SID: 180667654
• PubChem CID: 50990606

CALCULATED PROPERTIES

• Acid pKa: 10.928045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.13262546
• LogD (pH = 7.4): 1.6374202
• Log P: 2.6064882
• Molar Refractivity: 70.6953 cm^3
• Polarizability: 26.796883 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%