4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid

C5H4F2N2O3 — CID 177343422

IUPAC4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESCC(F)(F)c1nonc1C(=O)O
InChIInChI=1S/C5H4F2N2O3/c1-5(6,7)3-2(4(10)11)8-12-9-3/h1H3,(H,10,11)
InChIKeyYXLXUFLAFXIHPE-UHFFFAOYSA-N
MW178.09 g/mol
LogP0.88
Rot. Bonds2

About 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid

4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 177343422) has the molecular formula C5H4F2N2O3 and a molecular weight of 178.09 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID177343422
Molecular FormulaC5H4F2N2O3
Molecular Weight178.09 g/mol
Exact Mass178.02
IUPAC Name4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESCC(F)(F)c1nonc1C(=O)O
InChIInChI=1S/C5H4F2N2O3/c1-5(6,7)3-2(4(10)11)8-12-9-3/h1H3,(H,10,11)
InChIKeyYXLXUFLAFXIHPE-UHFFFAOYSA-N
XLogP0.88
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.09
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid (CID 177343422) is 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid is CC(F)(F)c1nonc1C(=O)O.
What is the InChIKey of 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is YXLXUFLAFXIHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2N2O3/c1-5(6,7)3-2(4(10)11)8-12-9-3/h1H3,(H,10,11).
What are the key properties of 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 178.09 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 177343422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).