3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.1]heptan-6-ol

• ChemBase ID: 281957
• Molecular Formular: C14H16F3NO
• Molecular Mass: 271.2781496
• Monoisotopic Mass: 271.1183988
• SMILES: C1(C2CC1CN(C2)Cc1ccccc1)(C(F)(F)F)O
• Canonical SMILES: FC(C1(O)C2CC1CN(C2)Cc1ccccc1)(F)F
• InChI: InChI=1S/C14H16F3NO/c15-14(16,17)13(19)11-6-12(13)9-18(8-11)7-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9H2
• InChIKey: YKUFXGLOCSQPJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.1]heptan-6-ol
• IUPAC Traditional name: 3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.1]heptan-6-ol
• Synonyms: 3-benzyl-6-(trifluoromethyl)-3-azabicyclo[3.1.1]heptan-6-ol

Database IDs

• MDL Number: MFCD19442705
• PubChem SID: 180667488
• PubChem CID: 47003619

CALCULATED PROPERTIES

• Acid pKa: 10.941619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.15805034
• LogD (pH = 7.4): 1.5820798
• Log P: 2.1619196
• Molar Refractivity: 66.0943 cm^3
• Polarizability: 24.978107 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.616

Product Information

• Purity: 95%