1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol

C9H14F3N3O2 — CID 81443843

IUPAC1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N3O2/c1-7(16)8-5-15(14-13-8)3-2-4-17-6-9(10,11)12/h5,7,16H,2-4,6H2,1H3
InChIKeySWEJTVMCECYDDE-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.30
Rot. Bonds6

About 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol

1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol (PubChem CID 81443843) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol
PubChem CID81443843
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol
SMILESCC(O)c1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N3O2/c1-7(16)8-5-15(14-13-8)3-2-4-17-6-9(10,11)12/h5,7,16H,2-4,6H2,1H3
InChIKeySWEJTVMCECYDDE-UHFFFAOYSA-N
XLogP1.30
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol?
The IUPAC name of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol (CID 81443843) is 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol is CC(O)c1cn(CCCOCC(F)(F)F)nn1.
What is the InChIKey of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol?
The InChIKey is SWEJTVMCECYDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c1-7(16)8-5-15(14-13-8)3-2-4-17-6-9(10,11)12/h5,7,16H,2-4,6H2,1H3.
What are the key properties of 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol?
1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol has a molecular weight of 253.22 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol is sourced from PubChem (CID 81443843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).