1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde

C6H6F3N3O2 — CID 66215000

IUPAC1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCOC(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)14-2-1-12-3-5(4-13)10-11-12/h3-4H,1-2H2
InChIKeyUIQVDMCVPXXGNJ-UHFFFAOYSA-N
MW209.13 g/mol
LogP0.63
Rot. Bonds4

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

1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde (PubChem CID 66215000) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde
PubChem CID66215000
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde
SMILESO=Cc1cn(CCOC(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)14-2-1-12-3-5(4-13)10-11-12/h3-4H,1-2H2
InChIKeyUIQVDMCVPXXGNJ-UHFFFAOYSA-N
XLogP0.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde?
The IUPAC name of 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde (CID 66215000) is 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde.
What is the SMILES notation for 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde?
The canonical SMILES for 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde is O=Cc1cn(CCOC(F)(F)F)nn1.
What is the InChIKey of 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde?
The InChIKey is UIQVDMCVPXXGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)14-2-1-12-3-5(4-13)10-11-12/h3-4H,1-2H2.
What are the key properties of 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde?
1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde has a molecular weight of 209.13 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(trifluoromethoxy)ethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 66215000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).