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

C11H18F3N3O3 — CID 66214548

IUPAC4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
SMILESCCOC(OCC)c1cn(CCOCC(F)(F)F)nn1
InChIInChI=1S/C11H18F3N3O3/c1-3-19-10(20-4-2)9-7-17(16-15-9)5-6-18-8-11(12,13)14/h7,10H,3-6,8H2,1-2H3
InChIKeyJLVLXQPWWWAMJO-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.93
Rot. Bonds9

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

4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole (PubChem CID 66214548) has the molecular formula C11H18F3N3O3 and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
PubChem CID66214548
Molecular FormulaC11H18F3N3O3
Molecular Weight297.28 g/mol
Exact Mass297.13
IUPAC Name4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
SMILESCCOC(OCC)c1cn(CCOCC(F)(F)F)nn1
InChIInChI=1S/C11H18F3N3O3/c1-3-19-10(20-4-2)9-7-17(16-15-9)5-6-18-8-11(12,13)14/h7,10H,3-6,8H2,1-2H3
InChIKeyJLVLXQPWWWAMJO-UHFFFAOYSA-N
XLogP1.93
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The IUPAC name of 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole (CID 66214548) is 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole is CCOC(OCC)c1cn(CCOCC(F)(F)F)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The InChIKey is JLVLXQPWWWAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O3/c1-3-19-10(20-4-2)9-7-17(16-15-9)5-6-18-8-11(12,13)14/h7,10H,3-6,8H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole has a molecular weight of 297.28 g/mol, XLogP of 1.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole is sourced from PubChem (CID 66214548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).