[2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate

C8H8F3N3O4 — CID 90281604

IUPAC[2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(COCCc1cn[nH]n1)OC(=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c9-8(10,11)7(16)18-6(15)4-17-2-1-5-3-12-14-13-5/h3H,1-2,4H2,(H,12,13,14)
InChIKeyHJXPYAMALCZADS-UHFFFAOYSA-N
MW267.16 g/mol
LogP-0.00
Rot. Bonds5

About [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate

[2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate (PubChem CID 90281604) has the molecular formula C8H8F3N3O4 and a molecular weight of 267.16 g/mol. Its IUPAC name is [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate
PubChem CID90281604
Molecular FormulaC8H8F3N3O4
Molecular Weight267.16 g/mol
Exact Mass267.05
IUPAC Name[2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(COCCc1cn[nH]n1)OC(=O)C(F)(F)F
InChIInChI=1S/C8H8F3N3O4/c9-8(10,11)7(16)18-6(15)4-17-2-1-5-3-12-14-13-5/h3H,1-2,4H2,(H,12,13,14)
InChIKeyHJXPYAMALCZADS-UHFFFAOYSA-N
XLogP-0.00
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate (CID 90281604) is [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate is O=C(COCCc1cn[nH]n1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is HJXPYAMALCZADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3N3O4/c9-8(10,11)7(16)18-6(15)4-17-2-1-5-3-12-14-13-5/h3H,1-2,4H2,(H,12,13,14).
What are the key properties of [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate?
[2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 267.16 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2H-triazol-4-yl)ethoxy]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90281604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).