3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid

C10H2BrClF3NO3 — CID 115112665

IUPAC3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(F)c(F)c(Cl)c(F)c2Br)no1
InChIInChI=1S/C10H2BrClF3NO3/c11-5-4(2-1-3(10(17)18)19-16-2)7(13)9(15)6(12)8(5)14/h1H,(H,17,18)
InChIKeyMYAVDJWISAQSDX-UHFFFAOYSA-N
MW356.48 g/mol
LogP3.87
Rot. Bonds2

About 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid

3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 115112665) has the molecular formula C10H2BrClF3NO3 and a molecular weight of 356.48 g/mol. Its IUPAC name is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID115112665
Molecular FormulaC10H2BrClF3NO3
Molecular Weight356.48 g/mol
Exact Mass354.89
IUPAC Name3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c(F)c(F)c(Cl)c(F)c2Br)no1
InChIInChI=1S/C10H2BrClF3NO3/c11-5-4(2-1-3(10(17)18)19-16-2)7(13)9(15)6(12)8(5)14/h1H,(H,17,18)
InChIKeyMYAVDJWISAQSDX-UHFFFAOYSA-N
XLogP3.87
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazol-5-amine
CID 115112406
3-(3-chloro-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 114453827
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136995105
3-(3-chloro-2-fluoro-5,6-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136932487
3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117488801
3-(2,3,5-trifluoro-6-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136963362
3-(3-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991111
3-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117391975
3-(3-bromo-6-fluoro-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966422
3-(6-chloro-2-fluoro-3-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117431788
3-(3-bromo-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117460495
3-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931933

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid (CID 115112665) is 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2c(F)c(F)c(Cl)c(F)c2Br)no1.
What is the InChIKey of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is MYAVDJWISAQSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2BrClF3NO3/c11-5-4(2-1-3(10(17)18)19-16-2)7(13)9(15)6(12)8(5)14/h1H,(H,17,18).
What are the key properties of 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid?
3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 356.48 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 115112665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).