4-amino-1-[(1-bromo-6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium bromide

• ChemBase ID: 96224
• Molecular Formular: C16H13Br2FN2
• Molecular Mass: 412.0942232
• Monoisotopic Mass: 409.94295065
• SMILES: [n+]1(ccc(cc1)N)Cc1c(c2ccc(cc2cc1)F)Br.[Br-]
• Canonical SMILES: Nc1cc[n+](cc1)Cc1ccc2c(c1Br)ccc(c2)F.[Br-]
• InChI: InChI=1S/C16H12BrFN2.BrH/c17-16-12(10-20-7-5-14(19)6-8-20)2-1-11-9-13(18)3-4-15(11)16;/h1-9,19H,10H2;1H
• InChIKey: CVMBRJVIEDRPAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-[(1-bromo-6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium bromide
• IUPAC Traditional name: 4-amino-1-[(1-bromo-6-fluoronaphthalen-2-yl)methyl]pyridin-1-ium bromide
• Synonyms: 4-amino-1-[(1-bromo-6-fluoro-2-naphthyl)methyl]pyridinium bromide

Database IDs

• MDL Number: MFCD00277095
• PubChem SID: 162082873
• PubChem CID: 2781165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.3913176
• LogD (pH = 7.4): -0.3913165
• Log P: -0.3913165
• Molar Refractivity: 83.6589 cm^3
• Polarizability: 32.003166 Å^3
• Polar Surface Area: 29.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true