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

• ChemBase ID: 813833
• Molecular Formular: C10H10F3N
• Molecular Mass: 201.1883096
• Monoisotopic Mass: 201.07653399
• SMILES: c1cc2c(cc1)CC(NC2)C(F)(F)F
• Canonical SMILES: FC(C1NCc2c(C1)cccc2)(F)F
• InChI: InChI=1S/C10H10F3N/c11-10(12,13)9-5-7-3-1-2-4-8(7)6-14-9/h1-4,9,14H,5-6H2
• InChIKey: ZKDBUNWBYCZLQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 223916-13-0

CALCULATED PROPERTIES

• Acid pKa: 19.3734
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5495274
• LogD (pH = 7.4): 2.5858629
• Log P: 2.5863464
• Molar Refractivity: 47.7359 cm^3
• Polarizability: 17.653116 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%