1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}pyridin-1-ium bromide

• ChemBase ID: 95808
• Molecular Formular: C12H9BrClF3N2
• Molecular Mass: 353.5654696
• Monoisotopic Mass: 351.95897264
• SMILES: [n+]1(ccccc1)Cc1c(cc(cn1)C(F)(F)F)Cl.[Br-]
• Canonical SMILES: Clc1cc(cnc1C[n+]1ccccc1)C(F)(F)F.[Br-]
• InChI: InChI=1S/C12H9ClF3N2.BrH/c13-10-6-9(12(14,15)16)7-17-11(10)8-18-4-2-1-3-5-18;/h1-7H,8H2;1H/q+1;/p-1
• InChIKey: HQPJANLKDTVXHG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}pyridin-1-ium bromide
• IUPAC Traditional name: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}pyridin-1-ium bromide
• Synonyms: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}pyridinium bromide

Database IDs

• MDL Number: MFCD01570221
• PubChem SID: 162082457
• PubChem CID: 2780434

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.1176295
• LogD (pH = 7.4): -1.1176293
• Log P: -1.1176293
• Molar Refractivity: 62.7685 cm^3
• Polarizability: 23.191885 Å^3
• Polar Surface Area: 16.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true