4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium; tetrafluoroboranuide

• ChemBase ID: 796138
• Molecular Formular: C7H14BClF5N2+
• Molecular Mass: 267.455476
• Monoisotopic Mass: 267.08587264
• SMILES: F[B-](F)(F)F.[N+]12(CC[N+](CC1)(CC2)F)CCl
• Canonical SMILES: F[B-](F)(F)F.ClC[N+]12CC[N+](CC1)(CC2)F
• InChI: InChI=1S/C7H14ClFN2.BF4/c8-7-10-1-4-11(9,5-2-10)6-3-10;2-1(3,4)5/h1-7H2;/q+2;-1
• InChIKey: BGEKVFLWSAPVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium; tetrafluoroboranuide
• IUPAC Traditional name: 4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium tetrafluoroborate
• Synonyms: 1-(ChloroMethyl)-4-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diiuM tetrafluoroborate

Database IDs

• CAS Number: 140681-55-6

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -4.414943
• LogD (pH = 7.4): -4.414943
• Log P: -4.414943
• Molar Refractivity: 56.7255 cm^3
• Polarizability: 16.74862 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%