4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole

C11H18F3N3O2 — CID 115519638

IUPAC4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole
SMILESCCOC(OCC)c1cn(CCCC(F)(F)F)nn1
InChIInChI=1S/C11H18F3N3O2/c1-3-18-10(19-4-2)9-8-17(16-15-9)7-5-6-11(12,13)14/h8,10H,3-7H2,1-2H3
InChIKeyNIYQLIAUYGDUTH-UHFFFAOYSA-N
MW281.28 g/mol
LogP2.69
Rot. Bonds8

About 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole

4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole (PubChem CID 115519638) has the molecular formula C11H18F3N3O2 and a molecular weight of 281.28 g/mol. Its IUPAC name is 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole.

Molecular Properties

Compound Name4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole
PubChem CID115519638
Molecular FormulaC11H18F3N3O2
Molecular Weight281.28 g/mol
Exact Mass281.14
IUPAC Name4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole
SMILESCCOC(OCC)c1cn(CCCC(F)(F)F)nn1
InChIInChI=1S/C11H18F3N3O2/c1-3-18-10(19-4-2)9-8-17(16-15-9)7-5-6-11(12,13)14/h8,10H,3-7H2,1-2H3
InChIKeyNIYQLIAUYGDUTH-UHFFFAOYSA-N
XLogP2.69
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4,4,4-trifluorobutyl)triazole?
The IUPAC name of 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole (CID 115519638) is 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole.
What is the SMILES notation for 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole?
The canonical SMILES for 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole is CCOC(OCC)c1cn(CCCC(F)(F)F)nn1.
What is the InChIKey of 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole?
The InChIKey is NIYQLIAUYGDUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3O2/c1-3-18-10(19-4-2)9-8-17(16-15-9)7-5-6-11(12,13)14/h8,10H,3-7H2,1-2H3.
What are the key properties of 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole?
4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole has a molecular weight of 281.28 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-1-(4,4,4-trifluorobutyl)triazole is sourced from PubChem (CID 115519638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).