7-benzyl-9-(trifluoromethyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol

• ChemBase ID: 284938
• Molecular Formular: C15H18F3NO2
• Molecular Mass: 301.3041296
• Monoisotopic Mass: 301.12896348
• SMILES: C1(C2CN(CC1COC2)Cc1ccccc1)(C(F)(F)F)O
• Canonical SMILES: FC(C1(O)C2COCC1CN(C2)Cc1ccccc1)(F)F
• InChI: InChI=1S/C15H18F3NO2/c16-15(17,18)14(20)12-7-19(8-13(14)10-21-9-12)6-11-4-2-1-3-5-11/h1-5,12-13,20H,6-10H2
• InChIKey: YZPONCDACUHNIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-9-(trifluoromethyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol
• IUPAC Traditional name: 7-benzyl-9-(trifluoromethyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol
• Synonyms: 7-benzyl-9-(trifluoromethyl)-3-oxa-7-azabicyclo[3.3.1]nonan-9-ol

Database IDs

• MDL Number: MFCD21602479
• PubChem SID: 180670469
• PubChem CID: 73994652

CALCULATED PROPERTIES

• Acid pKa: 10.7828045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7566598
• LogD (pH = 7.4): 1.0171518
• Log P: 1.8807188
• Molar Refractivity: 72.1232 cm^3
• Polarizability: 27.552732 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.182

Product Information

• Purity: 95%