1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol

C6H9F2N3O — CID 81443906

IUPAC1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(CC(F)F)nn1
InChIInChI=1S/C6H9F2N3O/c1-4(12)5-2-11(10-9-5)3-6(7)8/h2,4,6,12H,3H2,1H3
InChIKeyBSIYPUMYQJMGFD-UHFFFAOYSA-N
MW177.15 g/mol
LogP0.60
Rot. Bonds3

About 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol

1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol (PubChem CID 81443906) has the molecular formula C6H9F2N3O and a molecular weight of 177.15 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol
PubChem CID81443906
Molecular FormulaC6H9F2N3O
Molecular Weight177.15 g/mol
Exact Mass177.07
IUPAC Name1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol
SMILESCC(O)c1cn(CC(F)F)nn1
InChIInChI=1S/C6H9F2N3O/c1-4(12)5-2-11(10-9-5)3-6(7)8/h2,4,6,12H,3H2,1H3
InChIKeyBSIYPUMYQJMGFD-UHFFFAOYSA-N
XLogP0.60
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol?
The IUPAC name of 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol (CID 81443906) is 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol is CC(O)c1cn(CC(F)F)nn1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol?
The InChIKey is BSIYPUMYQJMGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F2N3O/c1-4(12)5-2-11(10-9-5)3-6(7)8/h2,4,6,12H,3H2,1H3.
What are the key properties of 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol?
1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol has a molecular weight of 177.15 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)triazol-4-yl]ethanol is sourced from PubChem (CID 81443906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).