Molecular Identity
Fludioxonil
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
PubChem CID: 86398
Fludioxonil is a member of the class of benzodioxoles that is 2,2-difluoro-1,3-benzodioxole substituted at position 4 by a 3-cyanopyrrol-4-yl group. A fungicide seed treatment for control of a range of diseases including Fusarium, Rhizoctonia and Alternaria. It has a role as an androgen antagonist, an estrogen receptor agonist and an antifungal agrochemical. It is a nitrile, a member of pyrroles, an organofluorine compound and a member of benzodioxoles.
2D Structure
Properties
C12H6F2N2O2
Molecular Formula
248.18
Molecular Weight
g/mol
248.0397
Exact Mass
Da
2.6
XLogP
Drug-like (Lipinski: < 5)
58
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
5
H-Bond Acceptors
382
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#NIsomeric SMILES
SMILES: C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#NSynonyms(20)
Fludioxonil131341-86-14-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrileScholar1H-Pyrrole-3-carbonitrile, 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-MaximCelestDTXSID2032398ENS9J0YM164-(2,2-difluoro-2H-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrileMEDALLIONCGA-173506DTXCID0012398CHEBI:817633-(2,2-DIFLUOROBENZODIOXOL-4-YL)-4-CYANOPYRROLE
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Fludioxonil
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