(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate

C19H5F9INO2 — CID 23398481

About (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate

(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate (PubChem CID 23398481) has the molecular formula C19H5F9INO2 and a molecular weight of 577.14 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
• PubChem CID: 23398481
• Molecular Formula: C19H5F9INO2
• Molecular Weight: 577.14 g/mol
• Exact Mass: 576.92
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate
• SMILES: O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1F
• InChI: InChI=1S/C19H5F9INO2/c20-7-3-5(29)1-2-9(7)30-17-6(4-8(21)10(22)14(17)26)19(31)32-18-15(27)12(24)11(23)13(25)16(18)28/h1-4,30H
• InChIKey: GUSYBDKTOAIJJW-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.14
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate (CID 23398481) is (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1cc(F)c(F)c(F)c1Nc1ccc(I)cc1F.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate?

The InChIKey is GUSYBDKTOAIJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H5F9INO2/c20-7-3-5(29)1-2-9(7)30-17-6(4-8(21)10(22)14(17)26)19(31)32-18-15(27)12(24)11(23)13(25)16(18)28/h1-4,30H.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate?

(2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate has a molecular weight of 577.14 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3,4,5-trifluoro-2-(2-fluoro-4-iodoanilino)benzoate is sourced from PubChem (CID 23398481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).