2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine

C24H25Br2FN3O5P — CID 165007170

About 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine

2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine (PubChem CID 165007170) has the molecular formula C24H25Br2FN3O5P and a molecular weight of 645.26 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine.

Molecular Properties

• Compound Name: 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
• PubChem CID: 165007170
• Molecular Formula: C24H25Br2FN3O5P
• Molecular Weight: 645.26 g/mol
• Exact Mass: 642.99
• IUPAC Name: 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
• SMILES: CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3)cc2)c1
• InChI: InChI=1S/C24H25Br2FN3O5P/c1-17(35-36(33,28-14-12-25)29-15-13-26)20-6-11-23(30(31)32)24(16-20)34-22-9-4-19(5-10-22)18-2-7-21(27)8-3-18/h2-11,16-17H,12-15H2,1H3,(H2,28,29,33)
• InChIKey: OWRMRZVABFWCEW-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.26
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine (CID 165007170) is 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine.

What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine is CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3)cc2)c1.

What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The InChIKey is OWRMRZVABFWCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2FN3O5P/c1-17(35-36(33,28-14-12-25)29-15-13-26)20-6-11-23(30(31)32)24(16-20)34-22-9-4-19(5-10-22)18-2-7-21(27)8-3-18/h2-11,16-17H,12-15H2,1H3,(H2,28,29,33).

What are the key properties of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine has a molecular weight of 645.26 g/mol, XLogP of 7.35, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[4-(4-fluorophenyl)phenoxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine is sourced from PubChem (CID 165007170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).