3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid

C8H11F2N3O2 — CID 84684351

IUPAC3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1ncnn1CC(F)F)C(=O)O
InChIInChI=1S/C8H11F2N3O2/c1-5(8(14)15)2-7-11-4-12-13(7)3-6(9)10/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyHLPLJATUAVJCHS-UHFFFAOYSA-N
MW219.19 g/mol
LogP0.81
Rot. Bonds5

About 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid

3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid (PubChem CID 84684351) has the molecular formula C8H11F2N3O2 and a molecular weight of 219.19 g/mol. Its IUPAC name is 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid
PubChem CID84684351
Molecular FormulaC8H11F2N3O2
Molecular Weight219.19 g/mol
Exact Mass219.08
IUPAC Name3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid
SMILESCC(Cc1ncnn1CC(F)F)C(=O)O
InChIInChI=1S/C8H11F2N3O2/c1-5(8(14)15)2-7-11-4-12-13(7)3-6(9)10/h4-6H,2-3H2,1H3,(H,14,15)
InChIKeyHLPLJATUAVJCHS-UHFFFAOYSA-N
XLogP0.81
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid (CID 84684351) is 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid is CC(Cc1ncnn1CC(F)F)C(=O)O.
What is the InChIKey of 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid?
The InChIKey is HLPLJATUAVJCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N3O2/c1-5(8(14)15)2-7-11-4-12-13(7)3-6(9)10/h4-6H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid?
3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid has a molecular weight of 219.19 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 84684351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).