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

C11H8F3NO3 — CID 90791675

IUPAC3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)C1=C(c2cccc(C(F)(F)F)c2)NOC1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)5-18-15-9/h1-4,15H,5H2,(H,16,17)
InChIKeyJESAXOICSHJXMJ-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.04
Rot. Bonds2

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

3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid (PubChem CID 90791675) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
PubChem CID90791675
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)C1=C(c2cccc(C(F)(F)F)c2)NOC1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)5-18-15-9/h1-4,15H,5H2,(H,16,17)
InChIKeyJESAXOICSHJXMJ-UHFFFAOYSA-N
XLogP2.04
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57217620
3-[3-(Trifluoromethyl)phenyl]-1,2-oxazol-5-ol
CID 75359330
3-(4-Fluorophenyl)-3-(methoxyamino)prop-2-enoic acid
CID 90937214
2-[3-(2,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 123505263
3-[3,5-Bis(trifluoromethyl)phenyl]-1,2-oxazol-5-ol
CID 75359332
methyl 4,5-dihydroxy-3-[3-(trifluoromethyl)phenyl]-2H-1,2-oxazole-5-carboxylate
CID 160560068
3-phenyl-4-(trifluoromethyl)-2H-1,2-oxazol-5-one
CID 162541741
5-Hydroxy-3-phenylisoxazole-4-carboxylic acid
CID 45117097
2-[Amino(phenyl)methylidene]propanedioic acid
CID 66685130
3-phenyl-5-sulfanylidene-2H-1,2-oxazole-4-carboxylic acid
CID 150309098
2-Methyl-3-(3-methylphenyl)-5-oxo-1,2-oxazole-4-carboxylic acid
CID 82289996

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid (CID 90791675) is 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid is O=C(O)C1=C(c2cccc(C(F)(F)F)c2)NOC1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid?
The InChIKey is JESAXOICSHJXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)9-8(10(16)17)5-18-15-9/h1-4,15H,5H2,(H,16,17).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid?
3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 90791675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).