1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine

C10H11F3N3O5P — CID 135138883

IUPAC1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
SMILESO=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)o1
InChIInChI=1S/C10H11F3N3O5P/c11-10(12,13)9(7-1-2-8(20-7)16(17)18)21-22(19,14-3-4-14)15-5-6-15/h1-2,9H,3-6H2
InChIKeyCMTHZZIJTPWARH-UHFFFAOYSA-N
MW341.18 g/mol
LogP2.55
Rot. Bonds6

About 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine

1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine (PubChem CID 135138883) has the molecular formula C10H11F3N3O5P and a molecular weight of 341.18 g/mol. Its IUPAC name is 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine.

Molecular Properties

Compound Name1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
PubChem CID135138883
Molecular FormulaC10H11F3N3O5P
Molecular Weight341.18 g/mol
Exact Mass341.04
IUPAC Name1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine
SMILESO=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)o1
InChIInChI=1S/C10H11F3N3O5P/c11-10(12,13)9(7-1-2-8(20-7)16(17)18)21-22(19,14-3-4-14)15-5-6-15/h1-2,9H,3-6H2
InChIKeyCMTHZZIJTPWARH-UHFFFAOYSA-N
XLogP2.55
TPSA88.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine?
The IUPAC name of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine (CID 135138883) is 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine.
What is the SMILES notation for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine?
The canonical SMILES for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine is O=[N+]([O-])c1ccc(C(OP(=O)(N2CC2)N2CC2)C(F)(F)F)o1.
What is the InChIKey of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine?
The InChIKey is CMTHZZIJTPWARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N3O5P/c11-10(12,13)9(7-1-2-8(20-7)16(17)18)21-22(19,14-3-4-14)15-5-6-15/h1-2,9H,3-6H2.
What are the key properties of 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine?
1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine has a molecular weight of 341.18 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[aziridin-1-yl-[2,2,2-trifluoro-1-(5-nitrofuran-2-yl)ethoxy]phosphoryl]aziridine is sourced from PubChem (CID 135138883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).