N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine

C17H22Br2FNO3 — CID 22963418

About N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine

N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine (PubChem CID 22963418) has the molecular formula C17H22Br2FNO3 and a molecular weight of 467.17 g/mol. Its IUPAC name is N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine.

Molecular Properties

• Compound Name: N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine
• PubChem CID: 22963418
• Molecular Formula: C17H22Br2FNO3
• Molecular Weight: 467.17 g/mol
• Exact Mass: 465.00
• IUPAC Name: N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine
• SMILES: CC(C)=NOCCOc1c(F)cc(OCC=C(Br)Br)cc1C(C)C
• InChI: InChI=1S/C17H22Br2FNO3/c1-11(2)14-9-13(22-6-5-16(18)19)10-15(20)17(14)23-7-8-24-21-12(3)4/h5,9-11H,6-8H2,1-4H3
• InChIKey: MKXHRQGCASTVRL-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.17
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine?

The IUPAC name of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine (CID 22963418) is N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine.

What is the SMILES notation for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine?

The canonical SMILES for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine is CC(C)=NOCCOc1c(F)cc(OCC=C(Br)Br)cc1C(C)C.

What is the InChIKey of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine?

The InChIKey is MKXHRQGCASTVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Br2FNO3/c1-11(2)14-9-13(22-6-5-16(18)19)10-15(20)17(14)23-7-8-24-21-12(3)4/h5,9-11H,6-8H2,1-4H3.

What are the key properties of N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine?

N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine has a molecular weight of 467.17 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(3,3-dibromoprop-2-enoxy)-2-fluoro-6-propan-2-ylphenoxy]ethoxy]propan-2-imine is sourced from PubChem (CID 22963418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).