[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone

C21H20F6IN3O2 — CID 87250296

About [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone (PubChem CID 87250296) has the molecular formula C21H20F6IN3O2 and a molecular weight of 587.30 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone
• PubChem CID: 87250296
• Molecular Formula: C21H20F6IN3O2
• Molecular Weight: 587.30 g/mol
• Exact Mass: 587.05
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CCNCCC(F)(F)F)C1
• InChI: InChI=1S/C21H20F6IN3O2/c22-14-3-2-13(18(17(14)24)30-16-4-1-12(28)9-15(16)23)19(32)31-10-20(33,11-31)5-7-29-8-6-21(25,26)27/h1-4,9,29-30,33H,5-8,10-11H2
• InChIKey: NXYQLUVUWPNWJS-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.30
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone (CID 87250296) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone.

What is the SMILES notation for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone?

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(CCNCCC(F)(F)F)C1.

What is the InChIKey of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone?

The InChIKey is NXYQLUVUWPNWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6IN3O2/c22-14-3-2-13(18(17(14)24)30-16-4-1-12(28)9-15(16)23)19(32)31-10-20(33,11-31)5-7-29-8-6-21(25,26)27/h1-4,9,29-30,33H,5-8,10-11H2.

What are the key properties of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone?

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone has a molecular weight of 587.30 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-hydroxy-3-[2-(3,3,3-trifluoropropylamino)ethyl]azetidin-1-yl]methanone is sourced from PubChem (CID 87250296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).