1-(2,2,2-Trifluoroethyl)-1,4-diazabicyclo[2.2.2]octan-1-ium chloride
Basic information
- CAS
112498-70-1- Standard SMILES
FC(F)(F)C[N+]12CCN(CC1)CC2.[Cl-]- InChIKey
DYBFPZWPPDFVIO-UHFFFAOYSA-M- Molecular formula
- C8H14ClF3N2
- Average molar mass
- 230.66 g/mol
- Monoisotopic mass
- 230.0797606
Names & identifiers
- Preferred name
- 1-(2,2,2-Trifluoroethyl)-1,4-diazabicyclo[2.2.2]octan-1-ium chloride
- IUPAC
- 1-(2,2,2-trifluoroethyl)-4-aza-1-azoniabicyclo[2.2.2]octane chloride
Names & synonyms
112498-70-1DTXSID005495851-(2,2,2-Trifluoroethyl)-1,4-diazabicyclo[2.2.2]octan-1-ium chloride
Database identifiers
- CAS
112498-70-1- PubChem CID
- 13792467
- DTXSID
DTXSID00549585
Properties
Computed structural properties
- Topological polar surface area
- 3.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 180
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Compound notes
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