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

• ChemBase ID: 282129
• Molecular Formular: C15H18F3NO
• Molecular Mass: 285.3047296
• Monoisotopic Mass: 285.13404886
• SMILES: N1(C2CC(C(F)(F)F)(CC1CC2)O)Cc1ccccc1
• Canonical SMILES: OC1(CC2CCC(C1)N2Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C15H18F3NO/c16-15(17,18)14(20)8-12-6-7-13(9-14)19(12)10-11-4-2-1-3-5-11/h1-5,12-13,20H,6-10H2
• InChIKey: BVMLMRWOGJTNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442737
• PubChem SID: 180667660
• PubChem CID: 50990617

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 11.155469
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21603866
• LogD (pH = 7.4): 1.5394518
• Log P: 2.6368988
• Molar Refractivity: 70.5461 cm^3
• Polarizability: 26.796873 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.089

Product Information

• Purity: 95%