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

C8H11ClF3N3O — CID 62399896

IUPAC4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
SMILESFC(F)(F)COCCn1cc(CCCl)nn1
InChIInChI=1S/C8H11ClF3N3O/c9-2-1-7-5-15(14-13-7)3-4-16-6-8(10,11)12/h5H,1-4,6H2
InChIKeyKJVRAGQKJWAAJM-UHFFFAOYSA-N
MW257.64 g/mol
LogP1.64
Rot. Bonds6

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

4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole (PubChem CID 62399896) has the molecular formula C8H11ClF3N3O and a molecular weight of 257.64 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
PubChem CID62399896
Molecular FormulaC8H11ClF3N3O
Molecular Weight257.64 g/mol
Exact Mass257.05
IUPAC Name4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole
SMILESFC(F)(F)COCCn1cc(CCCl)nn1
InChIInChI=1S/C8H11ClF3N3O/c9-2-1-7-5-15(14-13-7)3-4-16-6-8(10,11)12/h5H,1-4,6H2
InChIKeyKJVRAGQKJWAAJM-UHFFFAOYSA-N
XLogP1.64
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.64
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole (CID 62399896) is 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole is FC(F)(F)COCCn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
The InChIKey is KJVRAGQKJWAAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3O/c9-2-1-7-5-15(14-13-7)3-4-16-6-8(10,11)12/h5H,1-4,6H2.
What are the key properties of 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole?
4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole has a molecular weight of 257.64 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]triazole is sourced from PubChem (CID 62399896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).