2-[2-(2,6-difluorophenyl)-2-oxoethyl]isoquinolin-2-ium bromide

• ChemBase ID: 95292
• Molecular Formular: C17H12BrF2NO
• Molecular Mass: 364.1840864
• Monoisotopic Mass: 363.00703245
• SMILES: [n+]1(cc2ccccc2cc1)CC(=O)c1c(cccc1F)F.[Br-]
• Canonical SMILES: Fc1cccc(c1C(=O)C[n+]1ccc2c(c1)cccc2)F.[Br-]
• InChI: InChI=1S/C17H12F2NO.BrH/c18-14-6-3-7-15(19)17(14)16(21)11-20-9-8-12-4-1-2-5-13(12)10-20;/h1-10H,11H2;1H/q+1;/p-1
• InChIKey: IOKUPGHWWNVZBW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2,6-difluorophenyl)-2-oxoethyl]isoquinolin-2-ium bromide
• IUPAC Traditional name: 2-[2-(2,6-difluorophenyl)-2-oxoethyl]isoquinolin-2-ium bromide
• Synonyms: 1-(2,6-difluorophenyl)-2-isoquinolinium-2-ylethan-1-one bromide

Database IDs

• MDL Number: MFCD00205993
• PubChem SID: 162081942
• PubChem CID: 2779517

CALCULATED PROPERTIES

• Acid pKa: 13.482612
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.680692
• LogD (pH = 7.4): -0.6806923
• Log P: -0.68069196
• Molar Refractivity: 76.8412 cm^3
• Polarizability: 29.80134 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true