Tropanium, 8-methyl-3-(alpha-(alpha,alpha,alpha-trifluoro-o-tolyl)benzyloxy)-, iodide

HCID 201084

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Basic information

CAS: 3216-06-6
Standard SMILES: C[N+]1(C)C2CCC1CC(OC(c1ccccc1)c1ccccc1C(F)(F)F)C2.[I-]
InChIKey: LNYFBWDFBMEPMC-UHFFFAOYSA-M
Molecular formula: C23H27F3INO
Average molar mass: 517.4 g/mol
Monoisotopic mass: 517.10895

Names & identifiers

Preferred name: Tropanium, 8-methyl-3-(alpha-(alpha,alpha,alpha-trifluoro-o-tolyl)benzyloxy)-, iodide
IUPAC: 8,8-dimethyl-3-[phenyl-[2-(trifluoromethyl)phenyl]methoxy]-8-azoniabicyclo[3.2.1]octane iodide

Names & synonyms

8-Methyl-3-(alpha-(alpha,alpha,alpha-trifluoro-o-tolyl)benzyloxy)tropanium iodide3216-06-6Tropanium, 8-methyl-3-(alpha-(alpha,alpha,alpha-trifluoro-o-tolyl)benzyloxy)-, iodideRefChem:386778DTXSID409540338,8-Dimethyl-3-{phenyl[2-(trifluoromethyl)phenyl]methoxy}-8-azabicyclo[3.2.1]octan-8-ium iodide

Database identifiers

CAS: 3216-06-6
PubChem CID: 201084
DTXSID: DTXSID40954033

Properties

Computed structural properties

Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 29
Formal charge: 0
Complexity: 512

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