1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde

C7H8F3N3O2 — CID 66216385

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCOCC(F)(F)F)nn1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)5-15-2-1-13-3-6(4-14)11-12-13/h3-4H,1-2,5H2
InChIKeyWFXSQFUJVGKTFY-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.67
Rot. Bonds5

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde

1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde (PubChem CID 66216385) has the molecular formula C7H8F3N3O2 and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde
PubChem CID66216385
Molecular FormulaC7H8F3N3O2
Molecular Weight223.15 g/mol
Exact Mass223.06
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCOCC(F)(F)F)nn1
InChIInChI=1S/C7H8F3N3O2/c8-7(9,10)5-15-2-1-13-3-6(4-14)11-12-13/h3-4H,1-2,5H2
InChIKeyWFXSQFUJVGKTFY-UHFFFAOYSA-N
XLogP0.67
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde (CID 66216385) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde is O=Cc1cn(CCOCC(F)(F)F)nn1.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde?
The InChIKey is WFXSQFUJVGKTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3O2/c8-7(9,10)5-15-2-1-13-3-6(4-14)11-12-13/h3-4H,1-2,5H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde?
1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde has a molecular weight of 223.15 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66216385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).