1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 121684
• Molecular Formular: C17H18FNO2
• Molecular Mass: 287.3287232
• Monoisotopic Mass: 287.13215704
• SMILES: c12C(NCCc2cc(c(c1)OC)OC)c1ccc(cc1)F
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccc(cc1)F
• InChI: InChI=1S/C17H18FNO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
• InChIKey: KWBPKDVQTDDUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• PubChem SID: 162216037
• PubChem CID: 606145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50036055
• LogD (pH = 7.4): 2.2140634
• Log P: 3.1830828
• Molar Refractivity: 80.0412 cm^3
• Polarizability: 30.84369 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true