5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine

C17H16F3N4O5P — CID 166057372

IUPAC5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ccc(COP(=O)(N2CC2)N2CC2)cc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H16F3N4O5P/c18-17(19,20)16-4-2-13(10-21-16)29-15-9-12(1-3-14(15)24(25)26)11-28-30(27,22-5-6-22)23-7-8-23/h1-4,9-10H,5-8,11H2
InChIKeyNLJLNVPYGUZPCZ-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.06
Rot. Bonds8

About 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine

5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine (PubChem CID 166057372) has the molecular formula C17H16F3N4O5P and a molecular weight of 444.31 g/mol. Its IUPAC name is 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine
PubChem CID166057372
Molecular FormulaC17H16F3N4O5P
Molecular Weight444.31 g/mol
Exact Mass444.08
IUPAC Name5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1ccc(COP(=O)(N2CC2)N2CC2)cc1Oc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C17H16F3N4O5P/c18-17(19,20)16-4-2-13(10-21-16)29-15-9-12(1-3-14(15)24(25)26)11-28-30(27,22-5-6-22)23-7-8-23/h1-4,9-10H,5-8,11H2
InChIKeyNLJLNVPYGUZPCZ-UHFFFAOYSA-N
XLogP4.06
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

4-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-N,N-dimethylbenzamide
CID 134259005
1-[aziridin-1-yl-[[3-[3-fluoro-4-(4-methylphenyl)phenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627269
1-[aziridin-1-yl-[[3-[4-(2,4-dimethylphenyl)-3-fluorophenoxy]-4-nitrophenyl]methoxy]phosphoryl]aziridine
CID 167627273
1-[aziridin-1-yl-[[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphoryl]aziridine;2-bromo-N-[(2-bromoethylamino)-[[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methoxy]phosphoryl]ethanamine;[3,5-difluoro-4-[[4-nitro-3-[4-(trifluoromethyl)phenoxy]phenyl]methoxy]phenyl]methanol
CID 165050340
3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]benzonitrile
CID 167001759
[3-[5-[[4-[bis(aziridin-1-yl)phosphoryloxymethyl]-2,6-difluorophenoxy]methyl]-2-nitrophenoxy]phenyl]-(3-fluoroazetidin-1-yl)methanone
CID 163913000
6-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]quinoline
CID 167001923
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]-2,2,2-trifluoroethyl]-2-nitrophenoxy]-1-methylindazole
CID 167001763
3-[[5-nitro-2-(trifluoromethyl)-4-pyridinyl]oxy]phenol
CID 106750050
5-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]-2-(4-methylphenyl)pyridine;2-bromo-N-[(2-bromoethylamino)-[1-[3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-4-nitrophenyl]ethoxy]phosphoryl]ethanamine
CID 165107027
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
5-(hydroxymethyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]oxy]benzonitrile
CID 66825600

Frequently Asked Questions

What is the IUPAC name of 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine (CID 166057372) is 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine is O=[N+]([O-])c1ccc(COP(=O)(N2CC2)N2CC2)cc1Oc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine?
The InChIKey is NLJLNVPYGUZPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N4O5P/c18-17(19,20)16-4-2-13(10-21-16)29-15-9-12(1-3-14(15)24(25)26)11-28-30(27,22-5-6-22)23-7-8-23/h1-4,9-10H,5-8,11H2.
What are the key properties of 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine?
5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine has a molecular weight of 444.31 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[bis(aziridin-1-yl)phosphoryloxymethyl]-2-nitrophenoxy]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 166057372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).