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

C11H5BrF3NO3 — CID 115112648

IUPAC3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C11H5BrF3NO3/c12-5-1-2-6(7(3-5)11(13,14)15)8-4-9(10(17)18)19-16-8/h1-4H,(H,17,18)
InChIKeyQRZRNBWKODNXKO-UHFFFAOYSA-N
MW336.06 g/mol
LogP3.82
Rot. Bonds2

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

3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 115112648) has the molecular formula C11H5BrF3NO3 and a molecular weight of 336.06 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID115112648
Molecular FormulaC11H5BrF3NO3
Molecular Weight336.06 g/mol
Exact Mass334.94
IUPAC Name3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Br)cc2C(F)(F)F)no1
InChIInChI=1S/C11H5BrF3NO3/c12-5-1-2-6(7(3-5)11(13,14)15)8-4-9(10(17)18)19-16-8/h1-4H,(H,17,18)
InChIKeyQRZRNBWKODNXKO-UHFFFAOYSA-N
XLogP3.82
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.06
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-bromo-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931124
3-(4-bromo-2-ethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476922
5-[4-bromo-2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
CID 50882489
3-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998225
3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 136928620
3-[4-(trifluoromethyl)-1H-indol-3-yl]-1,2-oxazole-5-carboxylic acid
CID 136985992
2-[[3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]sulfanyl]acetic acid
CID 62957572
3-[1-methyl-7-(trifluoromethyl)indol-3-yl]-1,2-oxazole-5-carboxylic acid
CID 115108350
3-[4-(1,1-difluoroethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117385137
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(3-bromo-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117460495
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 115112648) is 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(Br)cc2C(F)(F)F)no1.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is QRZRNBWKODNXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO3/c12-5-1-2-6(7(3-5)11(13,14)15)8-4-9(10(17)18)19-16-8/h1-4H,(H,17,18).
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 336.06 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 115112648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).