6,7-dimethoxy-1-[3-(trifluoromethyl)phenoxymethyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 113590
• Molecular Formular: C19H20F3NO3
• Molecular Mass: 367.3622096
• Monoisotopic Mass: 367.13952817
• SMILES: C(c1cc(OCC2c3cc(c(cc3CCN2)OC)OC)ccc1)(F)(F)F
• Canonical SMILES: COc1cc2CCNC(c2cc1OC)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO3/c1-24-17-8-12-6-7-23-16(15(12)10-18(17)25-2)11-26-14-5-3-4-13(9-14)19(20,21)22/h3-5,8-10,16,23H,6-7,11H2,1-2H3
• InChIKey: WMJQESNBADGPSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-[3-(trifluoromethyl)phenoxymethyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1-[3-(trifluoromethyl)phenoxymethyl]-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 6,7-Dimethoxy-1-{[3-(trifluoromethyl)phenoxy]methyl}- 1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD04440704
• PubChem SID: 162098573
• PubChem CID: 2770927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9492924
• LogD (pH = 7.4): 2.5757813
• Log P: 3.8378057
• Molar Refractivity: 91.7381 cm^3
• Polarizability: 34.75975 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.9935

Product Information

• Purity: 95+%