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

• ChemBase ID: 16440
• Molecular Formular: C17H18FNO2
• Molecular Mass: 287.3287232
• Monoisotopic Mass: 287.13215704
• SMILES: c12C(c3c(cccc3)F)NCCc1cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1ccccc1F
• InChI: InChI=1S/C17H18FNO2/c1-20-15-9-11-7-8-19-17(13(11)10-16(15)21-2)12-5-3-4-6-14(12)18/h3-6,9-10,17,19H,7-8H2,1-2H3
• InChIKey: OSOHYOOOJHCIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(2-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-(2-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline; 1-(2-Fluoro-phenyl)-6,7-dimethoxy-1,2,3,4-tetrahydro-isoquinoline

Database IDs

• MDL Number: MFCD00420208
• PubChem SID: 160979747
• PubChem CID: 2828707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9332256
• LogD (pH = 7.4): 2.6424098
• Log P: 3.1830828
• Molar Refractivity: 80.0412 cm^3
• Polarizability: 30.843504 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false