4,4-dimethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 796627
• Molecular Formular: C12H14F3N
• Molecular Mass: 229.2414696
• Monoisotopic Mass: 229.10783411
• SMILES: c1cc2c(cc1C(F)(F)F)C(CNC2)(C)C
• Canonical SMILES: CC1(C)CNCc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C12H14F3N/c1-11(2)7-16-6-8-3-4-9(5-10(8)11)12(13,14)15/h3-5,16H,6-7H2,1-2H3
• InChIKey: PEDVBPMLBDPWPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 4,4-dimethyl-6-(trifluoromethyl)-2,3-dihydro-1H-isoquinoline
• Synonyms: 4,4-DiMethyl-6-(trifluoroMethyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• CAS Number: 1203684-72-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.07122954
• LogD (pH = 7.4): 1.3676782
• Log P: 3.1923053
• Molar Refractivity: 57.459 cm^3
• Polarizability: 21.264969 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%