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

C11H5BrF3NO4 — CID 136998286

IUPAC5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Br)c(O)cc2C(F)(F)F)on1
InChIInChI=1S/C11H5BrF3NO4/c12-6-1-4(5(2-8(6)17)11(13,14)15)9-3-7(10(18)19)16-20-9/h1-3,17H,(H,18,19)
InChIKeyXOVJHMIOXLFYIQ-UHFFFAOYSA-N
MW352.06 g/mol
LogP3.53
Rot. Bonds2

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

5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 136998286) has the molecular formula C11H5BrF3NO4 and a molecular weight of 352.06 g/mol. Its IUPAC name is 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
PubChem CID136998286
Molecular FormulaC11H5BrF3NO4
Molecular Weight352.06 g/mol
Exact Mass350.94
IUPAC Name5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(Br)c(O)cc2C(F)(F)F)on1
InChIInChI=1S/C11H5BrF3NO4/c12-6-1-4(5(2-8(6)17)11(13,14)15)9-3-7(10(18)19)16-20-9/h1-3,17H,(H,18,19)
InChIKeyXOVJHMIOXLFYIQ-UHFFFAOYSA-N
XLogP3.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.06
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-bromo-4-fluoro-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966435
5-(4-bromo-2,3-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136966377
5-(4-bromo-2-hydroxy-5-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136928752
5-(5-bromo-3-tert-butyl-2-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998223
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 18802122
5-(3-bromo-2-fluoro-5-methylphenyl)-1,2-oxazole-3-carboxylic acid
CID 117482852
5-(4-bromo-2,3,5,6-tetrafluorophenyl)-1,2-oxazole-3-carboxylic acid
CID 115111261
5-(2-bromo-4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487454
5-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136995079
5-(2-amino-5-bromo-3-pyridinyl)-1,2-oxazole-3-carboxylic acid
CID 118470114
2-bromo-5-(trifluoromethyl)benzene-1,4-diol
CID 84708932
5-(4,5-dihydroxy-2,3-dimethylphenyl)-1,2-oxazole-3-carboxylic acid
CID 136998049

Frequently Asked Questions

What is the IUPAC name of 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid (CID 136998286) is 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2cc(Br)c(O)cc2C(F)(F)F)on1.
What is the InChIKey of 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is XOVJHMIOXLFYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO4/c12-6-1-4(5(2-8(6)17)11(13,14)15)9-3-7(10(18)19)16-20-9/h1-3,17H,(H,18,19).
What are the key properties of 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid?
5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 352.06 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-bromo-4-hydroxy-2-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 136998286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).