3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid

C13H6F3NO4 — CID 117478539

IUPAC3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3oc(C(F)(F)F)cc3c2)no1
InChIInChI=1S/C13H6F3NO4/c14-13(15,16)11-4-7-3-6(1-2-9(7)20-11)8-5-10(12(18)19)21-17-8/h1-5H,(H,18,19)
InChIKeyCSSRGUXPRTWPPL-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.80
Rot. Bonds2

About 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid

3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid (PubChem CID 117478539) has the molecular formula C13H6F3NO4 and a molecular weight of 297.19 g/mol. Its IUPAC name is 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid
PubChem CID117478539
Molecular FormulaC13H6F3NO4
Molecular Weight297.19 g/mol
Exact Mass297.02
IUPAC Name3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc3oc(C(F)(F)F)cc3c2)no1
InChIInChI=1S/C13H6F3NO4/c14-13(15,16)11-4-7-3-6(1-2-9(7)20-11)8-5-10(12(18)19)21-17-8/h1-5H,(H,18,19)
InChIKeyCSSRGUXPRTWPPL-UHFFFAOYSA-N
XLogP3.80
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(trifluoromethyl)-1-benzothiophen-5-yl]-1,2-oxazole-5-carboxylic acid
CID 117498666
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137
3-(3-methyl-1-benzofuran-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373604
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(3-methyl-1,2-benzoxazol-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117361899
3-(4-fluoro-3-propan-2-ylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375400
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115112648
3-[4-(3-fluoropropyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117375396
3-[3-(difluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 115527352
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507

Frequently Asked Questions

What is the IUPAC name of 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid (CID 117478539) is 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc3oc(C(F)(F)F)cc3c2)no1.
What is the InChIKey of 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is CSSRGUXPRTWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3NO4/c14-13(15,16)11-4-7-3-6(1-2-9(7)20-11)8-5-10(12(18)19)21-17-8/h1-5H,(H,18,19).
What are the key properties of 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid?
3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 297.19 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(trifluoromethyl)-1-benzofuran-5-yl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117478539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).