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

C6H5F2NO3 — CID 84767234

IUPAC5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid
SMILESCc1nc(C(=O)O)oc1C(F)F
InChIInChI=1S/C6H5F2NO3/c1-2-3(4(7)8)12-5(9-2)6(10)11/h4H,1H3,(H,10,11)
InChIKeyDPGWMIXYWLIUBF-UHFFFAOYSA-N
MW177.11 g/mol
LogP1.62
Rot. Bonds2

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

5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid (PubChem CID 84767234) has the molecular formula C6H5F2NO3 and a molecular weight of 177.11 g/mol. Its IUPAC name is 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid
PubChem CID84767234
Molecular FormulaC6H5F2NO3
Molecular Weight177.11 g/mol
Exact Mass177.02
IUPAC Name5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid
SMILESCc1nc(C(=O)O)oc1C(F)F
InChIInChI=1S/C6H5F2NO3/c1-2-3(4(7)8)12-5(9-2)6(10)11/h4H,1H3,(H,10,11)
InChIKeyDPGWMIXYWLIUBF-UHFFFAOYSA-N
XLogP1.62
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 ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid (CID 84767234) is 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid is Cc1nc(C(=O)O)oc1C(F)F.
What is the InChIKey of 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid?
The InChIKey is DPGWMIXYWLIUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2NO3/c1-2-3(4(7)8)12-5(9-2)6(10)11/h4H,1H3,(H,10,11).
What are the key properties of 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid?
5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid has a molecular weight of 177.11 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-4-methyl-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 84767234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).