6-Methoxy-3-methyl-2-oxido-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-ium

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Basic information

CAS: 79205-08-6
Standard SMILES: COc1ccc2c(c1)CC(C)[N+]([O-])=C2C(F)(F)F
InChIKey: KWRYRKSYRVHOFY-UHFFFAOYSA-N
Molecular formula: C12H12F3NO2
Average molar mass: 259.22 g/mol
Monoisotopic mass: 259.08201311

Names & identifiers

Preferred name: 6-Methoxy-3-methyl-2-oxido-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-ium
IUPAC: 6-methoxy-3-methyl-2-oxido-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-ium

Names & synonyms

79205-08-6NSC3551306-methoxy-3-methyl-2-oxido-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-iumDTXSID10320105NSC-3551306-Methoxy-3-methyl-2-oxo-1-(trifluoromethyl)-3,4-dihydro-2lambda~5~-isoquinoline

Database identifiers

CAS: 79205-08-6
PubChem CID: 337360
DTXSID: DTXSID10320105

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 38 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 354

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Compound notes

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