N-(3,5-dichloro-2-pyridyl)-2,4-dinitro-6-trifluoromethylaniline

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Basic information

CAS: 78879-25-1
Standard SMILES: O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ncc(Cl)cc2Cl)c(C(F)(F)F)c1
InChIKey: QTWWLLDGHIEDCM-UHFFFAOYSA-N
Molecular formula: C12H5Cl2F3N4O4
Average molar mass: 397.09 g/mol
Monoisotopic mass: 395.9639945

Names & identifiers

Preferred name: N-(3,5-dichloro-2-pyridyl)-2,4-dinitro-6-trifluoromethylaniline
IUPAC: 3,5-dichloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyridin-2-amine

Names & synonyms

N-(3,5-dichloro-2-pyridyl)-2,4-dinitro-6-trifluoromethylanilineSCHEMBL11089139DTXSID208720643,5-Dichloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-2-pyridinamine3,5-dichloro-N-[2,4-dinitro-6-(trifluoromethyl)phenyl]pyridin-2-amine78879-25-1

Database identifiers

CAS: 78879-25-1
PubChem CID: 12901603
DTXSID: DTXSID20872064
Nikkaji: J1.587.614J

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 117 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 9
Rotatable bonds: 2
Heavy atoms: 25
Formal charge: 0
Complexity: 516

Experimental & physicochemical properties

LogP3.47

Related reactions

2 records

New reaction record

HRID 1065775As productuspto-grants-1982_05

HRID 2349061As productTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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