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

• ChemBase ID: 282131
• Molecular Formular: C16H20F3NO
• Molecular Mass: 299.3313096
• Monoisotopic Mass: 299.14969893
• SMILES: OC1(CC2CCCC(C1)N2Cc1ccccc1)C(F)(F)F
• Canonical SMILES: OC1(CC2CCCC(C1)N2Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO/c17-16(18,19)15(21)9-13-7-4-8-14(10-15)20(13)11-12-5-2-1-3-6-12/h1-3,5-6,13-14,21H,4,7-11H2
• InChIKey: WYUCXWSJNLZYIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19442739
• PubChem SID: 180667662
• PubChem CID: 50990619

CALCULATED PROPERTIES

• Acid pKa: 11.155037
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3260677
• LogD (pH = 7.4): 2.0948253
• Log P: 3.0814674
• Molar Refractivity: 75.1471 cm^3
• Polarizability: 28.618511 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%