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

• ChemBase ID: 93540
• Molecular Formular: C8H14ClF4N2O3S+
• Molecular Mass: 329.7199728
• Monoisotopic Mass: 329.03497888
• SMILES: [N+]12(CC[N+](CC1)(CC2)F)CCl.S(=O)(=O)(C(F)(F)F)[O-]
• Canonical SMILES: FC(S(=O)(=O)[O-])(F)F.ClC[N+]12CC[N+](CC1)(CC2)F
• InChI: InChI=1S/C7H14ClFN2.CHF3O3S/c8-7-10-1-4-11(9,5-2-10)6-3-10;2-1(3,4)8(5,6)7/h1-7H2;(H,5,6,7)/q+2;/p-1
• InChIKey: PNOJEAGGCNEQDC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium trifluoromethanesulfonate
• IUPAC Traditional name: 4-(chloromethyl)-1-fluoro-1,4-diazabicyclo[2.2.2]octane-1,4-diium triflate
• Synonyms: F-TEDA-OTf; 1-(Chloromethyl)-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tfl.methanesulphonate)

Database IDs

• CAS Number: 140681-68-1
• MDL Number: MFCD01318126
• PubChem SID: 162080225
• PubChem CID: 44717181

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.6095834
• LogD (pH = 7.4): -6.6095834
• Log P: -6.6095834
• Molar Refractivity: 56.7255 cm^3
• Polarizability: 16.74862 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Oxidising agent

DETAILS

Apollo Scientific Ltd - PC0988

Electrophilic fluorinating agent. Ask for technical literature