4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile

C₂₆H₁₄F₄N₂O₂ — CID 145113470

About 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile

4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile (PubChem CID 145113470) has the molecular formula C₂₆H₁₄F₄N₂O₂ and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile
• PubChem CID: 145113470
• Molecular Formula: C₂₆H₁₄F₄N₂O₂
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.10
• IUPAC Name: 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile
• SMILES: [H]/N=C(\Oc1ccc(-c2ccc(C#N)cc2)cc1)Oc1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
• InChI: InChI=1S/C26H14F4N2O2/c27-22-13-20(9-10-21(22)18-11-23(28)25(30)24(29)12-18)34-26(32)33-19-7-5-17(6-8-19)16-3-1-15(14-31)2-4-16/h1-13,32H/b32-26+
• InChIKey: HZWZSNXOOTVOGA-HMZBKAONSA-N
• XLogP: 6.84
• TPSA: 66.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.40
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile?

The IUPAC name of 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile (CID 145113470) is 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile.

What is the SMILES notation for 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile?

The canonical SMILES for 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile is [H]/N=C(\Oc1ccc(-c2ccc(C#N)cc2)cc1)Oc1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1.

What is the InChIKey of 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile?

The InChIKey is HZWZSNXOOTVOGA-HMZBKAONSA-N. The full InChI is InChI=1S/C26H14F4N2O2/c27-22-13-20(9-10-21(22)18-11-23(28)25(30)24(29)12-18)34-26(32)33-19-7-5-17(6-8-19)16-3-1-15(14-31)2-4-16/h1-13,32H/b32-26+.

What are the key properties of 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile?

4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile has a molecular weight of 462.40 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[C-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]carbonimidoyl]oxyphenyl]benzonitrile is sourced from PubChem (CID 145113470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145113470 — identifiers, structure, computed properties (public domain)

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