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

C12H8BrF2NO3 — CID 103198896

IUPAC2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCc1cc(-c2nc(C(F)F)c(C(=O)O)o2)ccc1Br
InChIInChI=1S/C12H8BrF2NO3/c1-5-4-6(2-3-7(5)13)11-16-8(10(14)15)9(19-11)12(17)18/h2-4,10H,1H3,(H,17,18)
InChIKeyKNDZKBSJMBJMQS-UHFFFAOYSA-N
MW332.10 g/mol
LogP4.05
Rot. Bonds3

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

2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198896) has the molecular formula C12H8BrF2NO3 and a molecular weight of 332.10 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198896
Molecular FormulaC12H8BrF2NO3
Molecular Weight332.10 g/mol
Exact Mass330.97
IUPAC Name2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESCc1cc(-c2nc(C(F)F)c(C(=O)O)o2)ccc1Br
InChIInChI=1S/C12H8BrF2NO3/c1-5-4-6(2-3-7(5)13)11-16-8(10(14)15)9(19-11)12(17)18/h2-4,10H,1H3,(H,17,18)
InChIKeyKNDZKBSJMBJMQS-UHFFFAOYSA-N
XLogP4.05
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199129
2-(4-bromo-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842561
2-(4-tert-butylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198975
4-(difluoromethyl)-2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198823
4-(difluoromethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazole-5-carboxylic acid
CID 103198964
4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198841
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198970
2-(3-bromo-4-fluorophenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 107953395
2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107953427
dimethyl 2-(4-bromo-3-methylphenyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953735
4-(difluoromethyl)-2-(3-propoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198883
2-(2,6-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198901

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 103198896) is 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid is Cc1cc(-c2nc(C(F)F)c(C(=O)O)o2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is KNDZKBSJMBJMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2NO3/c1-5-4-6(2-3-7(5)13)11-16-8(10(14)15)9(19-11)12(17)18/h2-4,10H,1H3,(H,17,18).
What are the key properties of 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 332.10 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).