2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

C13H11F2NO3 — CID 113459772

IUPAC2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2c(F)ccc(C)c2F)oc1C(=O)O
InChIInChI=1S/C13H11F2NO3/c1-3-8-11(13(17)18)19-12(16-8)9-7(14)5-4-6(2)10(9)15/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyQTLHRKOUHFRJRI-UHFFFAOYSA-N
MW267.23 g/mol
LogP3.19
Rot. Bonds3

About 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid

2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (PubChem CID 113459772) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
PubChem CID113459772
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
SMILESCCc1nc(-c2c(F)ccc(C)c2F)oc1C(=O)O
InChIInChI=1S/C13H11F2NO3/c1-3-8-11(13(17)18)19-12(16-8)9-7(14)5-4-6(2)10(9)15/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyQTLHRKOUHFRJRI-UHFFFAOYSA-N
XLogP3.19
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid (CID 113459772) is 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is CCc1nc(-c2c(F)ccc(C)c2F)oc1C(=O)O.
What is the InChIKey of 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is QTLHRKOUHFRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c1-3-8-11(13(17)18)19-12(16-8)9-7(14)5-4-6(2)10(9)15/h4-5H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid?
2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 267.23 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-methylphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 113459772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).