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

C12H10F3NO4 — CID 102725111

IUPAC5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccccc2OC(F)(F)F)=NO1
InChIInChI=1S/C12H10F3NO4/c1-11(10(17)18)6-8(16-20-11)7-4-2-3-5-9(7)19-12(13,14)15/h2-5H,6H2,1H3,(H,17,18)
InChIKeyMTAOTJSMRAZDOY-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.55
Rot. Bonds3

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

5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 102725111) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid
PubChem CID102725111
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccccc2OC(F)(F)F)=NO1
InChIInChI=1S/C12H10F3NO4/c1-11(10(17)18)6-8(16-20-11)7-4-2-3-5-9(7)19-12(13,14)15/h2-5H,6H2,1H3,(H,17,18)
InChIKeyMTAOTJSMRAZDOY-UHFFFAOYSA-N
XLogP2.55
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid (CID 102725111) is 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2ccccc2OC(F)(F)F)=NO1.
What is the InChIKey of 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is MTAOTJSMRAZDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-11(10(17)18)6-8(16-20-11)7-4-2-3-5-9(7)19-12(13,14)15/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid?
5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 289.21 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(trifluoromethoxy)phenyl]-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 102725111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).