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

C9H14F3N3O2 — CID 62401303

IUPAC2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol
SMILESOCCc1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N3O2/c10-9(11,12)7-17-5-1-3-15-6-8(2-4-16)13-14-15/h6,16H,1-5,7H2
InChIKeyCHHGRNKRBVKADW-UHFFFAOYSA-N
MW253.22 g/mol
LogP0.78
Rot. Bonds7

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

2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol (PubChem CID 62401303) has the molecular formula C9H14F3N3O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol
PubChem CID62401303
Molecular FormulaC9H14F3N3O2
Molecular Weight253.22 g/mol
Exact Mass253.10
IUPAC Name2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol
SMILESOCCc1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C9H14F3N3O2/c10-9(11,12)7-17-5-1-3-15-6-8(2-4-16)13-14-15/h6,16H,1-5,7H2
InChIKeyCHHGRNKRBVKADW-UHFFFAOYSA-N
XLogP0.78
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 50.78
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 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol (CID 62401303) is 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol is OCCc1cn(CCCOCC(F)(F)F)nn1.
What is the InChIKey of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol?
The InChIKey is CHHGRNKRBVKADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3O2/c10-9(11,12)7-17-5-1-3-15-6-8(2-4-16)13-14-15/h6,16H,1-5,7H2.
What are the key properties of 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol?
2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol has a molecular weight of 253.22 g/mol, XLogP of 0.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]ethanol is sourced from PubChem (CID 62401303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).