N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate

C13H14F3NO4Pd — CID 88752520

IUPACN-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate
SMILESCC(C)(C)N([O-])C(=O)c1ccccc1.O=C([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C11H14NO2.C2HF3O2.Pd/c1-11(2,3)12(14)10(13)9-7-5-4-6-8-9;3-2(4,5)1(6)7;/h4-8H,1-3H3;(H,6,7);/q-1;;+2/p-1
InChIKeyJVLGQNBEARWGNC-UHFFFAOYSA-M
MW411.67 g/mol
LogP1.72
Rot. Bonds1

About N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate

N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate (PubChem CID 88752520) has the molecular formula C13H14F3NO4Pd and a molecular weight of 411.67 g/mol. Its IUPAC name is N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate
PubChem CID88752520
Molecular FormulaC13H14F3NO4Pd
Molecular Weight411.67 g/mol
Exact Mass410.99
IUPAC NameN-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate
SMILESCC(C)(C)N([O-])C(=O)c1ccccc1.O=C([O-])C(F)(F)F.[Pd+2]
InChIInChI=1S/C11H14NO2.C2HF3O2.Pd/c1-11(2,3)12(14)10(13)9-7-5-4-6-8-9;3-2(4,5)1(6)7;/h4-8H,1-3H3;(H,6,7);/q-1;;+2/p-1
InChIKeyJVLGQNBEARWGNC-UHFFFAOYSA-M
XLogP1.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.67
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate?
The IUPAC name of N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate (CID 88752520) is N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate.
What is the SMILES notation for N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate?
The canonical SMILES for N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate is CC(C)(C)N([O-])C(=O)c1ccccc1.O=C([O-])C(F)(F)F.[Pd+2].
What is the InChIKey of N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate?
The InChIKey is JVLGQNBEARWGNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NO2.C2HF3O2.Pd/c1-11(2,3)12(14)10(13)9-7-5-4-6-8-9;3-2(4,5)1(6)7;/h4-8H,1-3H3;(H,6,7);/q-1;;+2/p-1.
What are the key properties of N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate?
N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate has a molecular weight of 411.67 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-oxidobenzamide;palladium(2+);2,2,2-trifluoroacetate is sourced from PubChem (CID 88752520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).