1-[(3-chloro-2-fluorophenyl)methyl]pyridin-1-ium bromide

• ChemBase ID: 95652
• Molecular Formular: C12H10BrClFN
• Molecular Mass: 302.5699032
• Monoisotopic Mass: 300.96691723
• SMILES: [n+]1(ccccc1)Cc1c(c(ccc1)Cl)F.[Br-]
• Canonical SMILES: Fc1c(cccc1Cl)C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C12H10ClFN.BrH/c13-11-6-4-5-10(12(11)14)9-15-7-2-1-3-8-15;/h1-8H,9H2;1H/q+1;/p-1
• InChIKey: DLLHHJXFKARURR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-chloro-2-fluorophenyl)methyl]pyridin-1-ium bromide
• IUPAC Traditional name: 1-[(3-chloro-2-fluorophenyl)methyl]pyridin-1-ium bromide
• Synonyms: 1-(3-chloro-2-fluorobenzyl)pyridinium bromide

Database IDs

• MDL Number: MFCD01569983
• PubChem SID: 162082301
• PubChem CID: 2780182

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.71657526
• LogD (pH = 7.4): -0.71657526
• Log P: -0.71657526
• Molar Refractivity: 59.6903 cm^3
• Polarizability: 22.574736 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true