5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid

C12H10F3NO3 — CID 11623196

IUPAC5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C12H10F3NO3/c1-11(10(17)18)6-9(16-19-11)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18)
InChIKeyWVAPSFQKIJBMEF-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.67
Rot. Bonds2

About 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid

5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 11623196) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID11623196
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(C(F)(F)F)cc2)=NO1
InChIInChI=1S/C12H10F3NO3/c1-11(10(17)18)6-9(16-19-11)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18)
InChIKeyWVAPSFQKIJBMEF-UHFFFAOYSA-N
XLogP2.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid (CID 11623196) is 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2ccc(C(F)(F)F)cc2)=NO1.
What is the InChIKey of 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is WVAPSFQKIJBMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-11(10(17)18)6-9(16-19-11)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid?
5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 11623196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).