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

C6H4F3NO3 — CID 22456639

IUPAC5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H4F3NO3/c1-2-3(5(11)12)4(10-13-2)6(7,8)9/h1H3,(H,11,12)
InChIKeyNKEMTGNAWYMKQA-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.70
Rot. Bonds1

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

5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 22456639) has the molecular formula C6H4F3NO3 and a molecular weight of 195.10 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
PubChem CID22456639
Molecular FormulaC6H4F3NO3
Molecular Weight195.10 g/mol
Exact Mass195.01
IUPAC Name5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid
SMILESCc1onc(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C6H4F3NO3/c1-2-3(5(11)12)4(10-13-2)6(7,8)9/h1H3,(H,11,12)
InChIKeyNKEMTGNAWYMKQA-UHFFFAOYSA-N
XLogP1.70
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid (CID 22456639) is 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid is Cc1onc(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is NKEMTGNAWYMKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3/c1-2-3(5(11)12)4(10-13-2)6(7,8)9/h1H3,(H,11,12).
What are the key properties of 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid?
5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 195.10 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 22456639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).