(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate

C8H11F3N2O5 — CID 140545795

IUPAC(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate
SMILESNCCNC(=O)CCC(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O5/c9-8(10,11)7(16)18-17-6(15)2-1-5(14)13-4-3-12/h1-4,12H2,(H,13,14)
InChIKeyZCDRAPXXTBCBQA-UHFFFAOYSA-N
MW272.18 g/mol
LogP-0.59
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate

(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate (PubChem CID 140545795) has the molecular formula C8H11F3N2O5 and a molecular weight of 272.18 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate
PubChem CID140545795
Molecular FormulaC8H11F3N2O5
Molecular Weight272.18 g/mol
Exact Mass272.06
IUPAC Name(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate
SMILESNCCNC(=O)CCC(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C8H11F3N2O5/c9-8(10,11)7(16)18-17-6(15)2-1-5(14)13-4-3-12/h1-4,12H2,(H,13,14)
InChIKeyZCDRAPXXTBCBQA-UHFFFAOYSA-N
XLogP-0.59
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-{Bis[2-(2,2,2-trifluoroacetamido)ethyl]amino}-4-oxobutanoic acid
CID 71421114
4-Oxo-4-[2-[(2,2,2-trifluoroacetyl)-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethylamino]butanoic acid
CID 87217763
4-(2-Aminoethylamino)-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 87663732
(2,2,2-Trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutanoate
CID 87663734
(2,2,2-Trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate
CID 140545794
Fluoro 4-oxo-4-[2-(propylamino)ethylamino]butanoate
CID 178168658
4-(2-Azaniumylethylamino)-4-oxobutanoate
CID 177418892
4-[[4-(3-Carboxylatopropylamino)-2,2,3,3-tetrafluoro-4-oxobutanoyl]amino]butanoate
CID 7072788
2-(4-Azaniumylbutanoylamino)ethylazanium;bis(2,2,2-trifluoroacetate)
CID 44302465
4-[Methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobutanoic acid
CID 54875354
Diammonium 4,4'-(ethylenediimino)bis[4-oxobutyrate]
CID 56841271
Ethyl 4-oxo-4-[2-[(2,2,2-trifluoroacetyl)amino]ethylamino]butanoate
CID 108570558

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate (CID 140545795) is (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate is NCCNC(=O)CCC(=O)OOC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate?
The InChIKey is ZCDRAPXXTBCBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O5/c9-8(10,11)7(16)18-17-6(15)2-1-5(14)13-4-3-12/h1-4,12H2,(H,13,14).
What are the key properties of (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate?
(2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate has a molecular weight of 272.18 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(2-aminoethylamino)-4-oxobutaneperoxoate is sourced from PubChem (CID 140545795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).