1-(7-bromo-1,2,3,4-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 797521
• Molecular Formular: C11H9BrF3NO
• Molecular Mass: 308.0944696
• Monoisotopic Mass: 306.98196057
• SMILES: C(=O)(C(F)(F)F)N1CCc2c(cc(cc2)Br)C1
• Canonical SMILES: O=C(C(F)(F)F)N1CCc2c(C1)cc(cc2)Br
• InChI: InChI=1S/C11H9BrF3NO/c12-9-2-1-7-3-4-16(6-8(7)5-9)10(17)11(13,14)15/h1-2,5H,3-4,6H2
• InChIKey: VKQVUQYZTXGZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-bromo-1,2,3,4-tetrahydroisoquinolin-2-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(7-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(7-BROMO-3,4-DIHYDRO-1H-ISOQUINOLIN-2-YL)-2,2,2-TRIFLUOROETHANONE

Database IDs

• CAS Number: 181514-35-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0825067
• LogD (pH = 7.4): 3.0825067
• Log P: 3.0825067
• Molar Refractivity: 60.8145 cm^3
• Polarizability: 22.460726 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%