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-4,6,8(12)-trien-3-ol|2-Phenet...

General Information

Structure

Molecular Formula

C₂₀H₂₀F₃NO

Molecular Mass

347.3741096

Exact Mass

347.14969893

Charge

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

Canonic Smiles

FC(C1(O)C(CCc2ccccc2)N2c3c1cccc3CCC2)(F)F

Isomeric Smiles

c1cc2CCCN3c2c(c1)C(C3CCc1ccccc1)(O)C(F)(F)F

Calculated Properties

JChem

Acid pKa

10.139629

H Acceptors

H Donor

LogD (pH = 5.5)

5.082964

LogD (pH = 7.4)

5.082185

Log P

5.0829744

Molar Refractivity

91.8928

Polarizability

33.94477

Polar Surface Area

23.47

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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

IUPAC name

Synonyms

2-Phenethyl-1-(trifluoromethyl)-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinolin-1-ol

Names and Identifiers

Registration numbers

MDL Number

MFCD03425797

PubChem SID

162046682

PubChem CID

2783056

Registration numbers