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Heterocycle-guided synthesis of m-hetarylanilines via three-component benzannulation

Andrey R. Galeev, Maksim V. Dmitriev, Alexander S. Novikov and Andrey N. Maslivets

Beilstein J. Org. Chem. 2024, 20, 2208–2216. https://doi.org/10.3762/bjoc.20.188

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Chemical structure C<sub>18</sub>H<sub>15</sub>BrF<sub>2</sub>N<sub>4</sub>O<sub>2</sub>

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Extracted from

Figure 1

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₁₈H₁₅BrF₂N₄O₂
Molecular Weight	437.24 g/mol
Exact Mass	436.0346 Da
InChI	InChI=1S/C18H15BrF2N4O2/c1-25-17(13(19)9-22-25)12-8-11(4-6-16(12)27-2)23-18(26)24-15-5-3-10(20)7-14(15)21/h3-9H,1-2H3,(H2,23,24,26)
InChIKey	COSPVUFTLGQDQL-UHFFFAOYSA-N
SMILES	CN1C(=C(C=N1)Br)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3F)F)OC
Number of Atoms	42
Number of H-Bond Acceptors	6
Number of H-Bond Donors	2
Atoms in the Largest π-System	22
XLogP	2.4

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