4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid

C14H13F2NO3 — CID 103198841

IUPAC4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
SMILESCc1cc(C)c(-c2nc(C(F)F)c(C(=O)O)o2)c(C)c1
InChIInChI=1S/C14H13F2NO3/c1-6-4-7(2)9(8(3)5-6)13-17-10(12(15)16)11(20-13)14(18)19/h4-5,12H,1-3H3,(H,18,19)
InChIKeyXLGFWMRRZFNGJH-UHFFFAOYSA-N
MW281.26 g/mol
LogP3.90
Rot. Bonds3

About 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid

4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103198841) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103198841
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid
SMILESCc1cc(C)c(-c2nc(C(F)F)c(C(=O)O)o2)c(C)c1
InChIInChI=1S/C14H13F2NO3/c1-6-4-7(2)9(8(3)5-6)13-17-10(12(15)16)11(20-13)14(18)19/h4-5,12H,1-3H3,(H,18,19)
InChIKeyXLGFWMRRZFNGJH-UHFFFAOYSA-N
XLogP3.90
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-3-methylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198896
2-(2,6-dichlorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198901
4-(difluoromethyl)-2-(2-methyl-6-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198972
2-(4-tert-butylphenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198975
4-(difluoromethyl)-2-(4-methylsulfonylphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198970
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-methyl-3-nitrophenyl)-1,3-oxazole-5-carboxylic acid
CID 103198835
2-(3-bromo-2-fluorophenyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107953427
2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953844
4-(difluoromethyl)-2-(3-propoxyphenyl)-1,3-oxazole-5-carboxylic acid
CID 103198883
2-(2-methoxy-3,5-dimethylphenyl)-4-methyl-1,3-oxazole-5-carboxylic acid
CID 82484966

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid (CID 103198841) is 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid is Cc1cc(C)c(-c2nc(C(F)F)c(C(=O)O)o2)c(C)c1.
What is the InChIKey of 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is XLGFWMRRZFNGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-6-4-7(2)9(8(3)5-6)13-17-10(12(15)16)11(20-13)14(18)19/h4-5,12H,1-3H3,(H,18,19).
What are the key properties of 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid?
4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(2,4,6-trimethylphenyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103198841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).