4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole

C13H24FN3O3 — CID 88993182

IUPAC4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(COCCOCCOCCF)nn1
InChIInChI=1S/C13H24FN3O3/c1-12(2)9-17-10-13(15-16-17)11-20-8-7-19-6-5-18-4-3-14/h10,12H,3-9,11H2,1-2H3
InChIKeyTXHCDGAOXWOSNL-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.45
Rot. Bonds12

About 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole

4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole (PubChem CID 88993182) has the molecular formula C13H24FN3O3 and a molecular weight of 289.35 g/mol. Its IUPAC name is 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole.

Molecular Properties

Compound Name4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole
PubChem CID88993182
Molecular FormulaC13H24FN3O3
Molecular Weight289.35 g/mol
Exact Mass289.18
IUPAC Name4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole
SMILESCC(C)Cn1cc(COCCOCCOCCF)nn1
InChIInChI=1S/C13H24FN3O3/c1-12(2)9-17-10-13(15-16-17)11-20-8-7-19-6-5-18-4-3-14/h10,12H,3-9,11H2,1-2H3
InChIKeyTXHCDGAOXWOSNL-UHFFFAOYSA-N
XLogP1.45
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole?
The IUPAC name of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole (CID 88993182) is 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole.
What is the SMILES notation for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole?
The canonical SMILES for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole is CC(C)Cn1cc(COCCOCCOCCF)nn1.
What is the InChIKey of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole?
The InChIKey is TXHCDGAOXWOSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FN3O3/c1-12(2)9-17-10-13(15-16-17)11-20-8-7-19-6-5-18-4-3-14/h10,12H,3-9,11H2,1-2H3.
What are the key properties of 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole?
4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole has a molecular weight of 289.35 g/mol, XLogP of 1.45, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxymethyl]-1-(2-methylpropyl)triazole is sourced from PubChem (CID 88993182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).