5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid

C6H5F2NO3 — CID 83854866

IUPAC5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(F)(F)c1cc(C(=O)O)no1
InChIInChI=1S/C6H5F2NO3/c1-6(7,8)4-2-3(5(10)11)9-12-4/h2H,1H3,(H,10,11)
InChIKeyKYNYXYQHNVAUBI-UHFFFAOYSA-N
MW177.11 g/mol
LogP1.48
Rot. Bonds2

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

5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 83854866) has the molecular formula C6H5F2NO3 and a molecular weight of 177.11 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID83854866
Molecular FormulaC6H5F2NO3
Molecular Weight177.11 g/mol
Exact Mass177.02
IUPAC Name5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid
SMILESCC(F)(F)c1cc(C(=O)O)no1
InChIInChI=1S/C6H5F2NO3/c1-6(7,8)4-2-3(5(10)11)9-12-4/h2H,1H3,(H,10,11)
InChIKeyKYNYXYQHNVAUBI-UHFFFAOYSA-N
XLogP1.48
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.11
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid (CID 83854866) is 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid is CC(F)(F)c1cc(C(=O)O)no1.
What is the InChIKey of 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is KYNYXYQHNVAUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO3/c1-6(7,8)4-2-3(5(10)11)9-12-4/h2H,1H3,(H,10,11).
What are the key properties of 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid?
5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 177.11 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 83854866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).