5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline

C16H24FN4O4P — CID 135133382

IUPAC5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline
SMILESCCN(CC)c1cc(C(C)OP(=O)(N2CC2)N2CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24FN4O4P/c1-4-18(5-2)15-10-13(14(17)11-16(15)21(22)23)12(3)25-26(24,19-6-7-19)20-8-9-20/h10-12H,4-9H2,1-3H3
InChIKeyPHNKNZOQVJECKJ-UHFFFAOYSA-N
MW386.36 g/mol
LogP3.40
Rot. Bonds9

About 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline

5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline (PubChem CID 135133382) has the molecular formula C16H24FN4O4P and a molecular weight of 386.36 g/mol. Its IUPAC name is 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline.

Molecular Properties

Compound Name5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline
PubChem CID135133382
Molecular FormulaC16H24FN4O4P
Molecular Weight386.36 g/mol
Exact Mass386.15
IUPAC Name5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline
SMILESCCN(CC)c1cc(C(C)OP(=O)(N2CC2)N2CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H24FN4O4P/c1-4-18(5-2)15-10-13(14(17)11-16(15)21(22)23)12(3)25-26(24,19-6-7-19)20-8-9-20/h10-12H,4-9H2,1-3H3
InChIKeyPHNKNZOQVJECKJ-UHFFFAOYSA-N
XLogP3.40
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 53.40
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 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline?
The IUPAC name of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline (CID 135133382) is 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline.
What is the SMILES notation for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline?
The canonical SMILES for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline is CCN(CC)c1cc(C(C)OP(=O)(N2CC2)N2CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline?
The InChIKey is PHNKNZOQVJECKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN4O4P/c1-4-18(5-2)15-10-13(14(17)11-16(15)21(22)23)12(3)25-26(24,19-6-7-19)20-8-9-20/h10-12H,4-9H2,1-3H3.
What are the key properties of 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline?
5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline has a molecular weight of 386.36 g/mol, XLogP of 3.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-N,N-diethyl-4-fluoro-2-nitroaniline is sourced from PubChem (CID 135133382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).