Robenacoxib

C₁₆H₁₃F₄NO₂ — CID 6433107

About Robenacoxib

Robenacoxib (PubChem CID 6433107) has the molecular formula C₁₆H₁₃F₄NO₂ and a molecular weight of 327.28 g/mol. Its IUPAC name is 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid.

Molecular Properties

• Compound Name: Robenacoxib
• PubChem CID: 6433107
• Molecular Formula: C₁₆H₁₃F₄NO₂
• Molecular Weight: 327.28 g/mol
• Exact Mass: 327.09
• IUPAC Name: 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid
• SMILES: CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1
• InChI: InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23)
• InChIKey: ZEXGDYFACFXQPF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.28
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Robenacoxib?

The IUPAC name of Robenacoxib (CID 6433107) is 2-[5-ethyl-2-(2,3,5,6-tetrafluoroanilino)phenyl]acetic acid.

What is the SMILES notation for Robenacoxib?

The canonical SMILES for Robenacoxib is CCc1ccc(Nc2c(F)c(F)cc(F)c2F)c(CC(=O)O)c1.

What is the InChIKey of Robenacoxib?

The InChIKey is ZEXGDYFACFXQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO2/c1-2-8-3-4-12(9(5-8)6-13(22)23)21-16-14(19)10(17)7-11(18)15(16)20/h3-5,7,21H,2,6H2,1H3,(H,22,23).

What are the key properties of Robenacoxib?

Robenacoxib has a molecular weight of 327.28 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Robenacoxib is sourced from PubChem (CID 6433107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6433107 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5612 — approved-drug record (CC BY-SA 4.0)

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