7-methoxy-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 813836
• Molecular Formular: C11H12F3NO
• Molecular Mass: 231.2142896
• Monoisotopic Mass: 231.08709867
• SMILES: c1(cc2c(cc1)CC(NC2)C(F)(F)F)OC
• Canonical SMILES: COc1ccc2c(c1)CNC(C2)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO/c1-16-9-3-2-7-5-10(11(12,13)14)15-6-8(7)4-9/h2-4,10,15H,5-6H2,1H3
• InChIKey: OGPMRJBPAGCZJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-methoxy-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-methoxy-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 1196144-98-5

CALCULATED PROPERTIES

• Acid pKa: 19.41444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4017189
• LogD (pH = 7.4): 2.4283252
• Log P: 2.4286752
• Molar Refractivity: 54.1991 cm^3
• Polarizability: 20.21513 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%