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

C8H12F3N3O2 — CID 62400713

IUPAC[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol
SMILESOCc1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C8H12F3N3O2/c9-8(10,11)6-16-3-1-2-14-4-7(5-15)12-13-14/h4,15H,1-3,5-6H2
InChIKeyFZRMZUULCINLSN-UHFFFAOYSA-N
MW239.20 g/mol
LogP0.74
Rot. Bonds6

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

[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol (PubChem CID 62400713) has the molecular formula C8H12F3N3O2 and a molecular weight of 239.20 g/mol. Its IUPAC name is [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol
PubChem CID62400713
Molecular FormulaC8H12F3N3O2
Molecular Weight239.20 g/mol
Exact Mass239.09
IUPAC Name[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol
SMILESOCc1cn(CCCOCC(F)(F)F)nn1
InChIInChI=1S/C8H12F3N3O2/c9-8(10,11)6-16-3-1-2-14-4-7(5-15)12-13-14/h4,15H,1-3,5-6H2
InChIKeyFZRMZUULCINLSN-UHFFFAOYSA-N
XLogP0.74
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 50.74
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-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol?
The IUPAC name of [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol (CID 62400713) is [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol.
What is the SMILES notation for [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol?
The canonical SMILES for [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol is OCc1cn(CCCOCC(F)(F)F)nn1.
What is the InChIKey of [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol?
The InChIKey is FZRMZUULCINLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3O2/c9-8(10,11)6-16-3-1-2-14-4-7(5-15)12-13-14/h4,15H,1-3,5-6H2.
What are the key properties of [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol?
[1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol has a molecular weight of 239.20 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,2,2-trifluoroethoxy)propyl]triazol-4-yl]methanol is sourced from PubChem (CID 62400713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).