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

C11H8F3NO3 — CID 70968127

IUPAC2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1=COC(c2ccccc2)N1C(F)(F)F
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)15-8(10(16)17)6-18-9(15)7-4-2-1-3-5-7/h1-6,9H,(H,16,17)
InChIKeyJHBFZWPIQOMZKB-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.46
Rot. Bonds2

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

2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid (PubChem CID 70968127) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid
PubChem CID70968127
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1=COC(c2ccccc2)N1C(F)(F)F
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)15-8(10(16)17)6-18-9(15)7-4-2-1-3-5-7/h1-6,9H,(H,16,17)
InChIKeyJHBFZWPIQOMZKB-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid (CID 70968127) is 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid is O=C(O)C1=COC(c2ccccc2)N1C(F)(F)F.
What is the InChIKey of 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid?
The InChIKey is JHBFZWPIQOMZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)15-8(10(16)17)6-18-9(15)7-4-2-1-3-5-7/h1-6,9H,(H,16,17).
What are the key properties of 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid?
2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(trifluoromethyl)-2H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 70968127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).