2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid

C13H12F3NO3 — CID 66955316

IUPAC2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid
SMILESCCN1OC(C(=O)O)C(C(F)(F)F)=C1c1ccccc1
InChIInChI=1S/C13H12F3NO3/c1-2-17-10(8-6-4-3-5-7-8)9(13(14,15)16)11(20-17)12(18)19/h3-7,11H,2H2,1H3,(H,18,19)
InChIKeyVBBCWTCDBZPDKL-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.68
Rot. Bonds3

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

2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid (PubChem CID 66955316) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid
PubChem CID66955316
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid
SMILESCCN1OC(C(=O)O)C(C(F)(F)F)=C1c1ccccc1
InChIInChI=1S/C13H12F3NO3/c1-2-17-10(8-6-4-3-5-7-8)9(13(14,15)16)11(20-17)12(18)19/h3-7,11H,2H2,1H3,(H,18,19)
InChIKeyVBBCWTCDBZPDKL-UHFFFAOYSA-N
XLogP2.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid (CID 66955316) is 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid is CCN1OC(C(=O)O)C(C(F)(F)F)=C1c1ccccc1.
What is the InChIKey of 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid?
The InChIKey is VBBCWTCDBZPDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-17-10(8-6-4-3-5-7-8)9(13(14,15)16)11(20-17)12(18)19/h3-7,11H,2H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid?
2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid has a molecular weight of 287.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 66955316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).