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

C9H13ClF3N3O — CID 62401227

IUPAC4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESFC(F)(F)COCCCn1cc(CCCl)nn1
InChIInChI=1S/C9H13ClF3N3O/c10-3-2-8-6-16(15-14-8)4-1-5-17-7-9(11,12)13/h6H,1-5,7H2
InChIKeyYFLWSKWICGHYTD-UHFFFAOYSA-N
MW271.67 g/mol
LogP2.03
Rot. Bonds7

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

4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (PubChem CID 62401227) has the molecular formula C9H13ClF3N3O and a molecular weight of 271.67 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.

Molecular Properties

Compound Name4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
PubChem CID62401227
Molecular FormulaC9H13ClF3N3O
Molecular Weight271.67 g/mol
Exact Mass271.07
IUPAC Name4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESFC(F)(F)COCCCn1cc(CCCl)nn1
InChIInChI=1S/C9H13ClF3N3O/c10-3-2-8-6-16(15-14-8)4-1-5-17-7-9(11,12)13/h6H,1-5,7H2
InChIKeyYFLWSKWICGHYTD-UHFFFAOYSA-N
XLogP2.03
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.67
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The IUPAC name of 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (CID 62401227) is 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.
What is the SMILES notation for 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The canonical SMILES for 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is FC(F)(F)COCCCn1cc(CCCl)nn1.
What is the InChIKey of 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The InChIKey is YFLWSKWICGHYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3O/c10-3-2-8-6-16(15-14-8)4-1-5-17-7-9(11,12)13/h6H,1-5,7H2.
What are the key properties of 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole has a molecular weight of 271.67 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is sourced from PubChem (CID 62401227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).