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

C11H7F2NO3 — CID 117349979

IUPAC3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)on2)cc(F)c1F
InChIInChI=1S/C11H7F2NO3/c1-5-2-6(3-7(12)10(5)13)8-4-9(11(15)16)17-14-8/h2-4H,1H3,(H,15,16)
InChIKeyXOTMVYDMFJGHHR-UHFFFAOYSA-N
MW239.18 g/mol
LogP2.63
Rot. Bonds2

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

3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117349979) has the molecular formula C11H7F2NO3 and a molecular weight of 239.18 g/mol. Its IUPAC name is 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
PubChem CID117349979
Molecular FormulaC11H7F2NO3
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)on2)cc(F)c1F
InChIInChI=1S/C11H7F2NO3/c1-5-2-6(3-7(12)10(5)13)8-4-9(11(15)16)17-14-8/h2-4H,1H3,(H,15,16)
InChIKeyXOTMVYDMFJGHHR-UHFFFAOYSA-N
XLogP2.63
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4,5-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117488801
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389
3-(3,4-difluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 29078560
3-(3-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375835
3-(3-hydroxy-4-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375231
3-(3-bromo-5-fluorophenyl)-1,2-oxazole-5-carboxylic acid
CID 117460495
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117416557
3-(3-fluoro-4-methoxy-5-methoxycarbonylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117475787
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-(2-bromo-3-fluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117482846

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid (CID 117349979) is 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid is Cc1cc(-c2cc(C(=O)O)on2)cc(F)c1F.
What is the InChIKey of 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is XOTMVYDMFJGHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3/c1-5-2-6(3-7(12)10(5)13)8-4-9(11(15)16)17-14-8/h2-4H,1H3,(H,15,16).
What are the key properties of 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid?
3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 239.18 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117349979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).