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

• ChemBase ID: 113587
• Molecular Formular: C18H20FNO3
• Molecular Mass: 317.3547032
• Monoisotopic Mass: 317.14272173
• SMILES: c12cc(c(cc1CCNC2COc1ccc(F)cc1)OC)OC
• Canonical SMILES: COc1cc2C(NCCc2cc1OC)COc1ccc(cc1)F
• InChI: InChI=1S/C18H20FNO3/c1-21-17-9-12-7-8-20-16(15(12)10-18(17)22-2)11-23-14-5-3-13(19)4-6-14/h3-6,9-10,16,20H,7-8,11H2,1-2H3
• InChIKey: OWLXVRYRDSZRJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenoxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(4-fluorophenoxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-[(4-Fluorophenoxy)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD04440697
• PubChem SID: 162099256
• PubChem CID: 2770923

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20559478
• LogD (pH = 7.4): 1.8261278
• Log P: 3.1026592
• Molar Refractivity: 85.9808 cm^3
• Polarizability: 33.37751 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.17474

Product Information

• Purity: 95+%