(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate

C10H15F3N2O6 — CID 140545794

IUPAC(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate
SMILESNCCOCCNC(=O)CCC(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O6/c11-10(12,13)9(18)21-20-8(17)2-1-7(16)15-4-6-19-5-3-14/h1-6,14H2,(H,15,16)
InChIKeyROHXFIITDPOZNW-UHFFFAOYSA-N
MW316.23 g/mol
LogP-0.58
Rot. Bonds8

About (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate

(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate (PubChem CID 140545794) has the molecular formula C10H15F3N2O6 and a molecular weight of 316.23 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate
PubChem CID140545794
Molecular FormulaC10H15F3N2O6
Molecular Weight316.23 g/mol
Exact Mass316.09
IUPAC Name(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate
SMILESNCCOCCNC(=O)CCC(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C10H15F3N2O6/c11-10(12,13)9(18)21-20-8(17)2-1-7(16)15-4-6-19-5-3-14/h1-6,14H2,(H,15,16)
InChIKeyROHXFIITDPOZNW-UHFFFAOYSA-N
XLogP-0.58
TPSA116.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate (CID 140545794) is (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate is NCCOCCNC(=O)CCC(=O)OOC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate?
The InChIKey is ROHXFIITDPOZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O6/c11-10(12,13)9(18)21-20-8(17)2-1-7(16)15-4-6-19-5-3-14/h1-6,14H2,(H,15,16).
What are the key properties of (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate?
(2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate has a molecular weight of 316.23 g/mol, XLogP of -0.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[2-(2-aminoethoxy)ethylamino]-4-oxobutaneperoxoate is sourced from PubChem (CID 140545794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).