[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone

C21H21F3IN3O2 — CID 151479405

About [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone (PubChem CID 151479405) has the molecular formula C21H21F3IN3O2 and a molecular weight of 531.32 g/mol. Its IUPAC name is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
• PubChem CID: 151479405
• Molecular Formula: C21H21F3IN3O2
• Molecular Weight: 531.32 g/mol
• Exact Mass: 531.06
• IUPAC Name: [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone
• SMILES: O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(CN2CCOCC2)C1
• InChI: InChI=1S/C21H21F3IN3O2/c22-16-3-2-15(20(19(16)24)26-18-4-1-14(25)9-17(18)23)21(29)28-11-13(12-28)10-27-5-7-30-8-6-27/h1-4,9,13,26H,5-8,10-12H2
• InChIKey: PMDLYDCIBJCBJN-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.32
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(morpholin-4-ylmethyl)azetidin-1-yl]methanone?

The IUPAC name of [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone (CID 151479405) is [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone.

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

The canonical SMILES for [3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone is O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(CN2CCOCC2)C1.

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

The InChIKey is PMDLYDCIBJCBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3IN3O2/c22-16-3-2-15(20(19(16)24)26-18-4-1-14(25)9-17(18)23)21(29)28-11-13(12-28)10-27-5-7-30-8-6-27/h1-4,9,13,26H,5-8,10-12H2.

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

[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-[3-(morpholin-4-ylmethyl)azetidin-1-yl]methanone has a molecular weight of 531.32 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 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-(morpholin-4-ylmethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 151479405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).