3-cyano-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium chloride

• ChemBase ID: 95270
• Molecular Formular: C14H10ClF3N2
• Molecular Mass: 298.6908096
• Monoisotopic Mass: 298.04846067
• SMILES: [n+]1(cc(ccc1)C#N)Cc1cccc(c1)C(F)(F)F.[Cl-]
• Canonical SMILES: N#Cc1ccc[n+](c1)Cc1cccc(c1)C(F)(F)F.[Cl-]
• InChI: InChI=1S/C14H10F3N2.ClH/c15-14(16,17)13-5-1-3-11(7-13)9-19-6-2-4-12(8-18)10-19;/h1-7,10H,9H2;1H/q+1;/p-1
• InChIKey: FOLUOIXOPQXEAQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium chloride
• IUPAC Traditional name: 3-cyano-1-{[3-(trifluoromethyl)phenyl]methyl}pyridin-1-ium chloride
• Synonyms: 3-cyano-1-[3-(trifluoromethyl)benzyl]pyridinium chloride

Database IDs

• MDL Number: MFCD00205973
• PubChem SID: 162081920
• PubChem CID: 2779470

CALCULATED PROPERTIES

• Acid pKa: 19.267412
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.7293772
• LogD (pH = 7.4): -0.7293772
• Log P: -0.7293772
• Molar Refractivity: 66.3644 cm^3
• Polarizability: 23.889812 Å^3
• Polar Surface Area: 27.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true