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

C7H10F3N3O — CID 86798911

IUPAC1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESFC(F)(F)COCCCn1ccnn1
InChIInChI=1S/C7H10F3N3O/c8-7(9,10)6-14-5-1-3-13-4-2-11-12-13/h2,4H,1,3,5-6H2
InChIKeyFBKWSZOZHIRLDJ-UHFFFAOYSA-N
MW209.17 g/mol
LogP1.25
Rot. Bonds5

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

1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (PubChem CID 86798911) has the molecular formula C7H10F3N3O and a molecular weight of 209.17 g/mol. Its IUPAC name is 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.

Molecular Properties

Compound Name1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
PubChem CID86798911
Molecular FormulaC7H10F3N3O
Molecular Weight209.17 g/mol
Exact Mass209.08
IUPAC Name1-[3-(2,2,2-trifluoroethoxy)propyl]triazole
SMILESFC(F)(F)COCCCn1ccnn1
InChIInChI=1S/C7H10F3N3O/c8-7(9,10)6-14-5-1-3-13-4-2-11-12-13/h2,4H,1,3,5-6H2
InChIKeyFBKWSZOZHIRLDJ-UHFFFAOYSA-N
XLogP1.25
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The IUPAC name of 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole (CID 86798911) is 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole.
What is the SMILES notation for 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The canonical SMILES for 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is FC(F)(F)COCCCn1ccnn1.
What is the InChIKey of 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
The InChIKey is FBKWSZOZHIRLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3O/c8-7(9,10)6-14-5-1-3-13-4-2-11-12-13/h2,4H,1,3,5-6H2.
What are the key properties of 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole?
1-[3-(2,2,2-trifluoroethoxy)propyl]triazole has a molecular weight of 209.17 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2,2-trifluoroethoxy)propyl]triazole is sourced from PubChem (CID 86798911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).