Fluvoxamine metabolite E

C₁₅H₁₈F₃NO₄ — CID 172931281

About Fluvoxamine metabolite E

Fluvoxamine metabolite E (PubChem CID 172931281) has the molecular formula C₁₅H₁₈F₃NO₄ and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid.

Molecular Properties

• Compound Name: Fluvoxamine metabolite E
• PubChem CID: 172931281
• Molecular Formula: C₁₅H₁₈F₃NO₄
• Molecular Weight: 333.31 g/mol
• Exact Mass: 333.12
• IUPAC Name: 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid
• SMILES: COCCCC/C(=N\OCC(=O)O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C15H18F3NO4/c1-22-9-3-2-4-13(19-23-10-14(20)21)11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10H2,1H3,(H,20,21)/b19-13+
• InChIKey: RZBIFDHWSNHWOH-CPNJWEJPSA-N
• XLogP: 3.33
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.31
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 Fluvoxamine metabolite E?

The IUPAC name of Fluvoxamine metabolite E (CID 172931281) is 2-[(E)-[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyacetic acid.

What is the SMILES notation for Fluvoxamine metabolite E?

The canonical SMILES for Fluvoxamine metabolite E is COCCCC/C(=N\OCC(=O)O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of Fluvoxamine metabolite E?

The InChIKey is RZBIFDHWSNHWOH-CPNJWEJPSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-22-9-3-2-4-13(19-23-10-14(20)21)11-5-7-12(8-6-11)15(16,17)18/h5-8H,2-4,9-10H2,1H3,(H,20,21)/b19-13+.

What are the key properties of Fluvoxamine metabolite E?

Fluvoxamine metabolite E has a molecular weight of 333.31 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Fluvoxamine metabolite E is sourced from PubChem (CID 172931281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172931281 — identifiers, structure, computed properties (public domain)

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