6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline

C21H18F3N4O5P — CID 167001923

About 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline

6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline (PubChem CID 167001923) has the molecular formula C21H18F3N4O5P and a molecular weight of 494.37 g/mol. Its IUPAC name is 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline.

Molecular Properties

• Compound Name: 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline
• PubChem CID: 167001923
• Molecular Formula: C21H18F3N4O5P
• Molecular Weight: 494.37 g/mol
• Exact Mass: 494.10
• IUPAC Name: 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline
• SMILES: O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)cc1Oc1ccc2ncccc2c1
• InChI: InChI=1S/C21H18F3N4O5P/c22-21(23,24)20(33-34(31,26-8-9-26)27-10-11-27)15-3-6-18(28(29)30)19(13-15)32-16-4-5-17-14(12-16)2-1-7-25-17/h1-7,12-13,20H,8-11H2
• InChIKey: BATNUXZDFXABLL-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 97.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.37
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline?

The IUPAC name of 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline (CID 167001923) is 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline.

What is the SMILES notation for 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline?

The canonical SMILES for 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline is O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)cc1Oc1ccc2ncccc2c1.

What is the InChIKey of 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline?

The InChIKey is BATNUXZDFXABLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N4O5P/c22-21(23,24)20(33-34(31,26-8-9-26)27-10-11-27)15-3-6-18(28(29)30)19(13-15)32-16-4-5-17-14(12-16)2-1-7-25-17/h1-7,12-13,20H,8-11H2.

What are the key properties of 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline?

6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline has a molecular weight of 494.37 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline is sourced from PubChem (CID 167001923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).