2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide

C18H14BrF3IN3O2 — CID 67051593

About 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide

2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide (PubChem CID 67051593) has the molecular formula C18H14BrF3IN3O2 and a molecular weight of 568.13 g/mol. Its IUPAC name is 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
• PubChem CID: 67051593
• Molecular Formula: C18H14BrF3IN3O2
• Molecular Weight: 568.13 g/mol
• Exact Mass: 566.93
• IUPAC Name: 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide
• SMILES: O=C(CBr)NC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1
• InChI: InChI=1S/C18H14BrF3IN3O2/c19-6-15(27)24-10-7-26(8-10)18(28)11-2-3-12(20)16(22)17(11)25-14-4-1-9(23)5-13(14)21/h1-5,10,25H,6-8H2,(H,24,27)
• InChIKey: JXHHDWYUANJLOH-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide?

The IUPAC name of 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide (CID 67051593) is 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide.

What is the SMILES notation for 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide?

The canonical SMILES for 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide is O=C(CBr)NC1CN(C(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C1.

What is the InChIKey of 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide?

The InChIKey is JXHHDWYUANJLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3IN3O2/c19-6-15(27)24-10-7-26(8-10)18(28)11-2-3-12(20)16(22)17(11)25-14-4-1-9(23)5-13(14)21/h1-5,10,25H,6-8H2,(H,24,27).

What are the key properties of 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide?

2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide has a molecular weight of 568.13 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]azetidin-3-yl]acetamide is sourced from PubChem (CID 67051593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).