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

• ChemBase ID: 797259
• Molecular Formular: C12H14F3N
• Molecular Mass: 229.2414696
• Monoisotopic Mass: 229.10783411
• SMILES: c1(cc2c(cc1)C(CNC2)(C)C)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)CNCC2(C)C)(F)F
• InChI: InChI=1S/C12H14F3N/c1-11(2)7-16-6-8-5-9(12(13,14)15)3-4-10(8)11/h3-5,16H,6-7H2,1-2H3
• InChIKey: ZLWWKPCEMKDCPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 4,4-dimethyl-7-(trifluoromethyl)-2,3-dihydro-1H-isoquinoline
• Synonyms: 4,4-DiMethyl-7-(trifluoroMethyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 1203686-61-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.08173929
• LogD (pH = 7.4): 1.4072514
• Log P: 3.1923053
• Molar Refractivity: 57.459 cm^3
• Polarizability: 21.264866 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%