4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid

C6H4F3NO3 — CID 157030729

IUPAC4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1CC(F)(F)F
InChIInChI=1S/C6H4F3NO3/c7-6(8,9)1-3-2-13-10-4(3)5(11)12/h2H,1H2,(H,11,12)
InChIKeyLCCNUGQPLCEEQG-UHFFFAOYSA-N
MW195.10 g/mol
LogP1.48
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid

4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid (PubChem CID 157030729) has the molecular formula C6H4F3NO3 and a molecular weight of 195.10 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid
PubChem CID157030729
Molecular FormulaC6H4F3NO3
Molecular Weight195.10 g/mol
Exact Mass195.01
IUPAC Name4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1nocc1CC(F)(F)F
InChIInChI=1S/C6H4F3NO3/c7-6(8,9)1-3-2-13-10-4(3)5(11)12/h2H,1H2,(H,11,12)
InChIKeyLCCNUGQPLCEEQG-UHFFFAOYSA-N
XLogP1.48
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid (CID 157030729) is 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1nocc1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is LCCNUGQPLCEEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO3/c7-6(8,9)1-3-2-13-10-4(3)5(11)12/h2H,1H2,(H,11,12).
What are the key properties of 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid?
4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 195.10 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 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 157030729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).