2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}isoquinolin-2-ium bromide

• ChemBase ID: 95807
• Molecular Formular: C16H11BrClF3N2
• Molecular Mass: 403.6241496
• Monoisotopic Mass: 401.9746227
• SMILES: [n+]1(ccc2ccccc2c1)Cc1c(cc(cn1)C(F)(F)F)Cl.[Br-]
• Canonical SMILES: Clc1cc(cnc1C[n+]1ccc2c(c1)cccc2)C(F)(F)F.[Br-]
• InChI: InChI=1S/C16H11ClF3N2.BrH/c17-14-7-13(16(18,19)20)8-21-15(14)10-22-6-5-11-3-1-2-4-12(11)9-22;/h1-9H,10H2;1H/q+1;/p-1
• InChIKey: ICDMWDQKGIFYDI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}isoquinolin-2-ium bromide
• IUPAC Traditional name: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}isoquinolin-2-ium bromide
• Synonyms: 2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}isoquinolinium bromide

Database IDs

• MDL Number: MFCD01570220
• PubChem SID: 162082456
• PubChem CID: 2780430

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.12815282
• LogD (pH = 7.4): -0.12815247
• Log P: -0.12815247
• Molar Refractivity: 79.2187 cm^3
• Polarizability: 30.502628 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true