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

C11H8F3NO3 — CID 57217620

IUPAC3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1C=C(c2cccc(C(F)(F)F)c2)NO1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-9(10(16)17)18-15-8/h1-5,9,15H,(H,16,17)
InChIKeyVKFVKKSTRJIFMQ-UHFFFAOYSA-N
MW259.18 g/mol
LogP2.03
Rot. Bonds2

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

3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 57217620) 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-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID57217620
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1C=C(c2cccc(C(F)(F)F)c2)NO1
InChIInChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-9(10(16)17)18-15-8/h1-5,9,15H,(H,16,17)
InChIKeyVKFVKKSTRJIFMQ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56974051
3-(2-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56980972
3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57054153
3-Methyl-2-[1-[3-(trifluoromethyl)phenyl]ethenylamino]oxybutanoic acid
CID 57147319
3-(3-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57260376
2-ethyl-3-phenyl-4-(trifluoromethyl)-5H-1,2-oxazole-5-carboxylic acid
CID 66955316
3-[3-(Trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 90791675
3-(3-cyano-4-fluorophenyl)-5-methyl-2H-1,2-oxazole-5-carboxylic acid
CID 91203426
[3-(3,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91204558
1,1,1,3,3,3-Hexafluoro-2-[3-(4-methylphenyl)-2,5-dihydro-1,2-oxazol-5-yl]propan-2-ol
CID 91346383
Methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91470250
[3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methanol
CID 91595047

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 57217620) is 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1C=C(c2cccc(C(F)(F)F)c2)NO1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is VKFVKKSTRJIFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3/c12-11(13,14)7-3-1-2-6(4-7)8-5-9(10(16)17)18-15-8/h1-5,9,15H,(H,16,17).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 259.18 g/mol, XLogP of 2.03, 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-5-carboxylic acid is sourced from PubChem (CID 57217620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).