3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid

C10H4BrF2NO3 — CID 117488801

IUPAC3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)c(F)c(Br)c2)no1
InChIInChI=1S/C10H4BrF2NO3/c11-5-1-4(2-6(12)9(5)13)7-3-8(10(15)16)17-14-7/h1-3H,(H,15,16)
InChIKeyVEPZZXMMPZEYQD-UHFFFAOYSA-N
MW304.05 g/mol
LogP3.08
Rot. Bonds2

About 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid

3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117488801) has the molecular formula C10H4BrF2NO3 and a molecular weight of 304.05 g/mol. Its IUPAC name is 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117488801
Molecular FormulaC10H4BrF2NO3
Molecular Weight304.05 g/mol
Exact Mass302.93
IUPAC Name3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc(F)c(F)c(Br)c2)no1
InChIInChI=1S/C10H4BrF2NO3/c11-5-1-4(2-6(12)9(5)13)7-3-8(10(15)16)17-14-7/h1-3H,(H,15,16)
InChIKeyVEPZZXMMPZEYQD-UHFFFAOYSA-N
XLogP3.08
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.05
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349979
3-(5-bromo-2,3-difluoro-6-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136995105
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(3-bromo-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117460495
3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117416557
3-(3-chloro-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 114453827
3-(2,3,5-trifluoro-6-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136963362
3-(3-bromo-6-fluoro-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966422
3-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117475787
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389
3-(2-bromo-4-chloro-3,5,6-trifluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 115112665

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid (CID 117488801) is 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cc(F)c(F)c(Br)c2)no1.
What is the InChIKey of 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is VEPZZXMMPZEYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrF2NO3/c11-5-1-4(2-6(12)9(5)13)7-3-8(10(15)16)17-14-7/h1-3H,(H,15,16).
What are the key properties of 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid?
3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 304.05 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117488801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).