1-Oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium

Product Specifications

CAS: 874271-40-6
MF: C12H8F3NO
Appearance: white solid
Synonym(s): 2-(4-(trifluoromethyl))-phenylpyridine N-oxide；Pyridine, 2-[4-(trifluoromethyl)phenyl]-, 1-oxide; Bedaquiline Impurity
Shipping: ambient temperature
Storage: 2-8°C

1-Oxido-2-[4-(trifluoromethyl)phenyl]pyridin-1-ium is PubChem’s IUPAC name for CID 11557751 and CAS 874271-40-6. The formula is C12H8F3NO, the SMILES is C1=CC=[N+](C(=C1)C2=CC=C(C=C2)C(F)(F)F)[O-], and the InChIKey is PPOCUNBIQFKGRR-UHFFFAOYSA-N. PubChem’s Title describes this same graph as a pyridine 1-oxide.

The pyridine nitrogen is bonded to oxygen and carries the internal positive charge shown in SMILES; oxygen carries the balancing negative charge. At pyridine position 2, a phenyl ring is attached, and that ring bears trifluoromethyl para to the pyridine bond. The two aromatic rings total eleven carbons, while the CF3 carbon brings C12H8F3NO to twelve. Charge separation is wholly inside one neutral molecular component, not a salt or disconnected oxide. No stereochemistry is encoded. The zwitterionic “1-oxido…pyridin-1-ium” style and the conventional “pyridine 1-oxide” style therefore express the same N–O bond and substituent positions.

For an Rlavie inquiry, state CAS 874271-40-6, CID 11557751, the requested quantity, and request-specific information. A MOL or SDF structure file should preserve the pyridine N-oxide charges, the 2-phenyl bond, and the para-CF3 position. Compare it with the official SMILES before submission. InChIKey PPOCUNBIQFKGRR-UHFFFAOYSA-N provides an additional graph-level reference so the request remains distinct from neutral pyridine wording or another trifluoromethylphenyl orientation. The para relationship is thereby preserved without inference.

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