2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-3-ol

• ChemBase ID: 41919
• Molecular Formular: C20H20F3NO
• Molecular Mass: 347.3741096
• Monoisotopic Mass: 347.14969893
• SMILES: c1cc2CCCN3c2c(c1)C(C3CCc1ccccc1)(O)C(F)(F)F
• Canonical SMILES: FC(C1(O)C(CCc2ccccc2)N2c3c1cccc3CCC2)(F)F
• InChI: InChI=1S/C20H20F3NO/c21-20(22,23)19(25)16-10-4-8-15-9-5-13-24(18(15)16)17(19)12-11-14-6-2-1-3-7-14/h1-4,6-8,10,17,25H,5,9,11-13H2
• InChIKey: BBKPDCPIJZWWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-3-ol; 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-3-ol; 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.0?,??]dodeca-4,6,8(12)-trien-3-ol
• IUPAC Traditional name: 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-3-ol; 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4(12),5,7-trien-3-ol; 2-(2-phenylethyl)-3-(trifluoromethyl)-1-azatricyclo[6.3.1.0?,??]dodeca-4,6,8(12)-trien-3-ol
• Synonyms: 2-Phenethyl-1-(trifluoromethyl)-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-1-ol

Database IDs

• MDL Number: MFCD03425797
• PubChem SID: 162046682
• PubChem CID: 2783056

CALCULATED PROPERTIES

• Acid pKa: 10.139629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.082964
• LogD (pH = 7.4): 5.082185
• Log P: 5.0829744
• Molar Refractivity: 91.8928 cm^3
• Polarizability: 33.94477 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76 - 78 °C; 76-78°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%