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

C4H2F2N2O3 — CID 154984127

IUPAC4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1C(F)F
InChIInChI=1S/C4H2F2N2O3/c5-3(6)1-2(4(9)10)8-11-7-1/h3H,(H,9,10)
InChIKeyKPIPMSGECJHLNB-UHFFFAOYSA-N
MW164.07 g/mol
LogP0.71
Rot. Bonds2

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

4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid (PubChem CID 154984127) has the molecular formula C4H2F2N2O3 and a molecular weight of 164.07 g/mol. Its IUPAC name is 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
PubChem CID154984127
Molecular FormulaC4H2F2N2O3
Molecular Weight164.07 g/mol
Exact Mass164.00
IUPAC Name4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1nonc1C(F)F
InChIInChI=1S/C4H2F2N2O3/c5-3(6)1-2(4(9)10)8-11-7-1/h3H,(H,9,10)
InChIKeyKPIPMSGECJHLNB-UHFFFAOYSA-N
XLogP0.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.07
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-1,2,5-oxadiazole-3-carboxylic acid
CID 314768
4-(Bromomethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 33695764
4-Methyl-5-oxy-furazan-3-carboxylic acid
CID 314769
1,2,5-Oxadiazole-3,4-dicarboxylic acid
CID 1419097
4-(Trifluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 83915034
4-(2,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 154984063
4-(Difluoromethoxymethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 157031369
4-(1,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 175584208
4-Methyl-2-oxo-1,2,5lambda~5~-oxadiazole-3-carboxylic acid
CID 314770
4-(Hydroxymethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 18993410
Ethane;4-methyl-1,2,5-oxadiazole-3-carboxylic acid
CID 142916198
4-(Sulfanylmethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 150087223

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid (CID 154984127) is 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid is O=C(O)c1nonc1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid?
The InChIKey is KPIPMSGECJHLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F2N2O3/c5-3(6)1-2(4(9)10)8-11-7-1/h3H,(H,9,10).
What are the key properties of 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid?
4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid has a molecular weight of 164.07 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 154984127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).