Desmethylfluvoxamine

C₁₄H₁₉F₃N₂O₂ — CID 71433886

About Desmethylfluvoxamine

Desmethylfluvoxamine (PubChem CID 71433886) has the molecular formula C₁₄H₁₉F₃N₂O₂ and a molecular weight of 304.31 g/mol. Its IUPAC name is 5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentan-1-ol.

Molecular Properties

• Compound Name: Desmethylfluvoxamine
• PubChem CID: 71433886
• Molecular Formula: C₁₄H₁₉F₃N₂O₂
• Molecular Weight: 304.31 g/mol
• Exact Mass: 304.14
• IUPAC Name: 5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentan-1-ol
• SMILES: NCCON=C(CCCCO)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2
• InChIKey: GCSLDHTZSDNYEC-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 67.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.31
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
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 Desmethylfluvoxamine?

The IUPAC name of Desmethylfluvoxamine (CID 71433886) is 5-(2-aminoethoxyimino)-5-[4-(trifluoromethyl)phenyl]pentan-1-ol.

What is the SMILES notation for Desmethylfluvoxamine?

The canonical SMILES for Desmethylfluvoxamine is NCCON=C(CCCCO)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of Desmethylfluvoxamine?

The InChIKey is GCSLDHTZSDNYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c15-14(16,17)12-6-4-11(5-7-12)13(3-1-2-9-20)19-21-10-8-18/h4-7,20H,1-3,8-10,18H2.

What are the key properties of Desmethylfluvoxamine?

Desmethylfluvoxamine has a molecular weight of 304.31 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Desmethylfluvoxamine is sourced from PubChem (CID 71433886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71433886 — identifiers, structure, computed properties (public domain)

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