2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine

C23H24Br2FN4O5P — CID 165095260

About 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine

2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine (PubChem CID 165095260) has the molecular formula C23H24Br2FN4O5P and a molecular weight of 646.25 g/mol. Its IUPAC name is 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine.

Molecular Properties

• Compound Name: 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
• PubChem CID: 165095260
• Molecular Formula: C23H24Br2FN4O5P
• Molecular Weight: 646.25 g/mol
• Exact Mass: 643.98
• IUPAC Name: 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
• SMILES: CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3)nc2)c1
• InChI: InChI=1S/C23H24Br2FN4O5P/c1-16(35-36(33,28-12-10-24)29-13-11-25)18-4-9-22(30(31)32)23(14-18)34-20-7-8-21(27-15-20)17-2-5-19(26)6-3-17/h2-9,14-16H,10-13H2,1H3,(H2,28,29,33)
• InChIKey: DGZMEOKTAATKQO-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 115.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.25
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The IUPAC name of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine (CID 165095260) is 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine.

What is the SMILES notation for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The canonical SMILES for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine is CC(OP(=O)(NCCBr)NCCBr)c1ccc([N+](=O)[O-])c(Oc2ccc(-c3ccc(F)cc3)nc2)c1.

What is the InChIKey of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

The InChIKey is DGZMEOKTAATKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Br2FN4O5P/c1-16(35-36(33,28-12-10-24)29-13-11-25)18-4-9-22(30(31)32)23(14-18)34-20-7-8-21(27-15-20)17-2-5-19(26)6-3-17/h2-9,14-16H,10-13H2,1H3,(H2,28,29,33).

What are the key properties of 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine?

2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine has a molecular weight of 646.25 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-fluorophenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine is sourced from PubChem (CID 165095260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).