4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid

C12H10F3NO3 — CID 141061222

IUPAC4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid
SMILESCC1(C(=O)O)COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C12H10F3NO3/c1-11(10(17)18)6-19-9(16-11)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18)
InChIKeySEEDHLOMNIDANL-UHFFFAOYSA-N
MW273.21 g/mol
LogP2.33
Rot. Bonds2

About 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid

4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid (PubChem CID 141061222) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid
PubChem CID141061222
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid
SMILESCC1(C(=O)O)COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C12H10F3NO3/c1-11(10(17)18)6-19-9(16-11)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18)
InChIKeySEEDHLOMNIDANL-UHFFFAOYSA-N
XLogP2.33
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid (CID 141061222) is 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid is CC1(C(=O)O)COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid?
The InChIKey is SEEDHLOMNIDANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3/c1-11(10(17)18)6-19-9(16-11)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,17,18).
What are the key properties of 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid?
4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid has a molecular weight of 273.21 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 141061222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).