3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

C11H9BrFNO3 — CID 102725041

IUPAC3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(Br)c(F)c2)=NO1
InChIInChI=1S/C11H9BrFNO3/c1-11(10(15)16)5-9(14-17-11)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,15,16)
InChIKeyQPHUDFGRQDESGU-UHFFFAOYSA-N
MW302.10 g/mol
LogP2.56
Rot. Bonds2

About 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid

3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (PubChem CID 102725041) has the molecular formula C11H9BrFNO3 and a molecular weight of 302.10 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
PubChem CID102725041
Molecular FormulaC11H9BrFNO3
Molecular Weight302.10 g/mol
Exact Mass300.97
IUPAC Name3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
SMILESCC1(C(=O)O)CC(c2ccc(Br)c(F)c2)=NO1
InChIInChI=1S/C11H9BrFNO3/c1-11(10(15)16)5-9(14-17-11)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,15,16)
InChIKeyQPHUDFGRQDESGU-UHFFFAOYSA-N
XLogP2.56
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.10
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid (CID 102725041) is 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is CC1(C(=O)O)CC(c2ccc(Br)c(F)c2)=NO1.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
The InChIKey is QPHUDFGRQDESGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFNO3/c1-11(10(15)16)5-9(14-17-11)6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid?
3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid has a molecular weight of 302.10 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 102725041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).