(1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 291586
• Molecular Formular: C20H22F3NO2
• Molecular Mass: 365.3893896
• Monoisotopic Mass: 365.16026361
• SMILES: FC(c1ccc(cc1)CC[C@@H]1NCCc2c1cc(OC)c(OC)c2)(F)F
• Canonical SMILES: COc1cc2[C@@H](NCCc2cc1OC)CCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H22F3NO2/c1-25-18-11-14-9-10-24-17(16(14)12-19(18)26-2)8-5-13-3-6-15(7-4-13)20(21,22)23/h3-4,6-7,11-12,17,24H,5,8-10H2,1-2H3/t17-/m0/s1
• InChIKey: YDSAXZXFUOAJSV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-6,7-dimethoxy-1-{2-[4-(trifluoromethyl)phenyl]ethyl}-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 769172-81-8
• MDL Number: MFCD17676717
• PubChem SID: 180677117
• PubChem CID: 44133419

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5013183
• LogD (pH = 7.4): 2.6998925
• Log P: 4.651459
• Molar Refractivity: 95.1545 cm^3
• Polarizability: 35.785717 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%