Trifloxystrobin metabolite

C₁₉H₁₅F₃N₂O₆ — CID 139594939

About Trifloxystrobin metabolite

Trifloxystrobin metabolite (PubChem CID 139594939) has the molecular formula C₁₉H₁₅F₃N₂O₆ and a molecular weight of 424.33 g/mol. Its IUPAC name is (2E)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

• Compound Name: Trifloxystrobin metabolite
• PubChem CID: 139594939
• Molecular Formula: C₁₉H₁₅F₃N₂O₆
• Molecular Weight: 424.33 g/mol
• Exact Mass: 424.09
• IUPAC Name: (2E)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid
• SMILES: CO/N=C(/C(=O)O)c1ccccc1CO/N=C(/C(=O)O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C19H15F3N2O6/c1-29-23-16(18(27)28)14-8-3-2-5-12(14)10-30-24-15(17(25)26)11-6-4-7-13(9-11)19(20,21)22/h2-9H,10H2,1H3,(H,25,26)(H,27,28)/b23-16+,24-15+
• InChIKey: FNMBGDHYHINSHI-VDYLEKFBSA-N
• XLogP: 3.15
• TPSA: 117.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.33
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Trifloxystrobin metabolite?

The IUPAC name of Trifloxystrobin metabolite (CID 139594939) is (2E)-2-[[2-[(E)-C-carboxy-N-methoxycarbonimidoyl]phenyl]methoxyimino]-2-[3-(trifluoromethyl)phenyl]acetic acid.

What is the SMILES notation for Trifloxystrobin metabolite?

The canonical SMILES for Trifloxystrobin metabolite is CO/N=C(/C(=O)O)c1ccccc1CO/N=C(/C(=O)O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of Trifloxystrobin metabolite?

The InChIKey is FNMBGDHYHINSHI-VDYLEKFBSA-N. The full InChI is InChI=1S/C19H15F3N2O6/c1-29-23-16(18(27)28)14-8-3-2-5-12(14)10-30-24-15(17(25)26)11-6-4-7-13(9-11)19(20,21)22/h2-9H,10H2,1H3,(H,25,26)(H,27,28)/b23-16+,24-15+.

What are the key properties of Trifloxystrobin metabolite?

Trifloxystrobin metabolite has a molecular weight of 424.33 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Trifloxystrobin metabolite is sourced from PubChem (CID 139594939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139594939 — identifiers, structure, computed properties (public domain)

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