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

• ChemBase ID: 813410
• Molecular Formular: C10H9BrF3N
• Molecular Mass: 280.0843696
• Monoisotopic Mass: 278.98704595
• SMILES: c1(cc2c(cc1)CC(NC2)C(F)(F)F)Br
• Canonical SMILES: Brc1ccc2c(c1)CNC(C2)C(F)(F)F
• InChI: InChI=1S/C10H9BrF3N/c11-8-2-1-6-4-9(10(12,13)14)15-5-7(6)3-8/h1-3,9,15H,4-5H2
• InChIKey: PEEKNBLYJJEHJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 7-bromo-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 7-BROMO-1,2,3,4-TETRAHYDRO-3-(TRIFLUOROMETHYL)-ISOQUINOLINE

Database IDs

• CAS Number: 223916-04-9

CALCULATED PROPERTIES

• Acid pKa: 19.368925
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3267705
• LogD (pH = 7.4): 3.3547306
• Log P: 3.3550992
• Molar Refractivity: 55.3587 cm^3
• Polarizability: 20.729452 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%