6-[2-Nitro-4-(trifluoromethyl)phenoxy]quinoline-2-carbonitrile

HCID 58797699

Notes Reactions

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Basic information

CAS: 916660-97-4
Standard SMILES: N#Cc1ccc2cc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])ccc2n1
InChIKey: SZUUKAHXBRZWDM-UHFFFAOYSA-N
Molecular formula: C17H8F3N3O3
Average molar mass: 359.26 g/mol
Monoisotopic mass: 359.05177578

Names & identifiers

Preferred name: 6-[2-Nitro-4-(trifluoromethyl)phenoxy]quinoline-2-carbonitrile
IUPAC: 6-[2-nitro-4-(trifluoromethyl)phenoxy]quinoline-2-carbonitrile

Names & synonyms

6-[2-Nitro-4-(trifluoromethyl)phenoxy]quinoline-2-carbonitrile916660-97-4SCHEMBL140043DTXSID507302292-cyano-6(2-nitro4-trifluoromethyl-phenoxy) quinoline2-cyano-6-(2-nitro-4-trifluoromethyl-phenoxy) quinoline

Database identifiers

CAS: 916660-97-4
PubChem CID: 58797699
DTXSID: DTXSID50730229

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 91.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 8
Rotatable bonds: 2
Heavy atoms: 26
Formal charge: 0
Complexity: 571

Related reactions

3 records

New reaction record

HRID 98263As productTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 446193As productuspto-grants-2013_07

HRID 552044As productuspto-grants-2011_05

Compound notes

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