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

• ChemBase ID: 813837
• Molecular Formular: C10H10F3N
• Molecular Mass: 201.1883096
• Monoisotopic Mass: 201.07653399
• SMILES: c1cc2c(cc1)CCNC2C(F)(F)F
• Canonical SMILES: FC(C1NCCc2c1cccc2)(F)F
• InChI: InChI=1S/C10H10F3N/c11-10(12,13)9-8-4-2-1-3-7(8)5-6-14-9/h1-4,9,14H,5-6H2
• InChIKey: KHCNWJQUAKFPOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113721-77-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5509808
• LogD (pH = 7.4): 2.585883
• Log P: 2.5863464
• Molar Refractivity: 47.7359 cm^3
• Polarizability: 17.652357 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%