4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole

C12H20F3N3O3 — CID 66215561

IUPAC4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESCCOC(OCC)c1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C12H20F3N3O3/c1-3-20-11(21-4-2)10-8-18(17-16-10)6-5-7-19-9-12(13,14)15/h8,11H,3-7,9H2,1-2H3
InChIKeyJNAPJQTWVSUJHV-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.32
Rot. Bonds10

About 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole

4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (PubChem CID 66215561) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
PubChem CID66215561
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESCCOC(OCC)c1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C12H20F3N3O3/c1-3-20-11(21-4-2)10-8-18(17-16-10)6-5-7-19-9-12(13,14)15/h8,11H,3-7,9H2,1-2H3
InChIKeyJNAPJQTWVSUJHV-UHFFFAOYSA-N
XLogP2.32
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.32
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-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The IUPAC name of 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (CID 66215561) is 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is CCOC(OCC)c1cn(CCCOCC(F)(F)F)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The InChIKey is JNAPJQTWVSUJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-3-20-11(21-4-2)10-8-18(17-16-10)6-5-7-19-9-12(13,14)15/h8,11H,3-7,9H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole has a molecular weight of 311.30 g/mol, XLogP of 2.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is sourced from PubChem (CID 66215561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).