(2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate

C9H10F3N3O5 — CID 164702402

IUPAC(2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate
SMILESCC(OCCc1cn[nH]n1)C(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O5/c1-5(18-3-2-6-4-13-15-14-6)7(16)19-20-8(17)9(10,11)12/h4-5H,2-3H2,1H3,(H,13,14,15)
InChIKeyUXXQUNXSDRYPRZ-UHFFFAOYSA-N
MW297.19 g/mol
LogP0.32
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate

(2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate (PubChem CID 164702402) has the molecular formula C9H10F3N3O5 and a molecular weight of 297.19 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate
PubChem CID164702402
Molecular FormulaC9H10F3N3O5
Molecular Weight297.19 g/mol
Exact Mass297.06
IUPAC Name(2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate
SMILESCC(OCCc1cn[nH]n1)C(=O)OOC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O5/c1-5(18-3-2-6-4-13-15-14-6)7(16)19-20-8(17)9(10,11)12/h4-5H,2-3H2,1H3,(H,13,14,15)
InChIKeyUXXQUNXSDRYPRZ-UHFFFAOYSA-N
XLogP0.32
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[2-(1H-triazol-5-yl)ethoxy]acetic acid 2,2,2-trifluoroacetic acid
CID 86726532
[2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate
CID 90281604
2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid;2,2,2-trifluoroacetic acid
CID 172846216
2-[2-(1H-triazol-5-yl)ethoxy]acetic acid
CID 86726525
tert-butyl 2-[2-(1H-triazol-5-yl)ethoxy]acetate
CID 86726531
tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]propanoate
CID 154663282
tert-butyl 2-[1-(2H-triazol-4-yl)propan-2-yloxy]acetate
CID 154663287
tert-butyl 2-[(2R)-1-(2H-triazol-4-yl)propan-2-yl]oxyacetate
CID 154663291
2-[2-(2H-triazol-4-yl)ethoxy]propanoic acid
CID 154663294
2-[2-(2H-triazol-4-yl)ethoxy]acetic acid;hydrochloride
CID 162717455
(2R)-2-[1-(2H-triazol-4-yl)propan-2-yloxy]propanoic acid
CID 162717478
2-[2-(2H-triazol-4-yl)ethoxy]butanoic acid
CID 162717486

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate (CID 164702402) is (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate is CC(OCCc1cn[nH]n1)C(=O)OOC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate?
The InChIKey is UXXQUNXSDRYPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O5/c1-5(18-3-2-6-4-13-15-14-6)7(16)19-20-8(17)9(10,11)12/h4-5H,2-3H2,1H3,(H,13,14,15).
What are the key properties of (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate?
(2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate has a molecular weight of 297.19 g/mol, XLogP of 0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[2-(2H-triazol-4-yl)ethoxy]propaneperoxoate is sourced from PubChem (CID 164702402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).