3-benzyl-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 282125
• Molecular Formular: C16H20F3NO
• Molecular Mass: 299.3313096
• Monoisotopic Mass: 299.14969893
• SMILES: C1(C(F)(F)F)(C2CN(CC1CCC2)Cc1ccccc1)O
• Canonical SMILES: FC(C1(O)C2CCCC1CN(C2)Cc1ccccc1)(F)F
• InChI: InChI=1S/C16H20F3NO/c17-16(18,19)15(21)13-7-4-8-14(15)11-20(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13-14,21H,4,7-11H2
• InChIKey: NIGFBEKHNHJMTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: 3-benzyl-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonan-9-ol
• Synonyms: 3-benzyl-9-(trifluoromethyl)-3-azabicyclo[3.3.1]nonan-9-ol

Database IDs

• MDL Number: MFCD19442734
• PubChem SID: 180667656
• PubChem CID: 50990608

CALCULATED PROPERTIES

• Acid pKa: 10.929675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.119339965
• LogD (pH = 7.4): 1.8567548
• Log P: 3.051057
• Molar Refractivity: 75.2963 cm^3
• Polarizability: 28.61852 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.734

Product Information

• Purity: 95%