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

C12H8F3NO3 — CID 115084002

IUPAC2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)8-4-2-1-3-7(8)5-10-16-9(6-19-10)11(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyBQAUIRUZDZOHLH-UHFFFAOYSA-N
MW271.19 g/mol
LogP2.98
Rot. Bonds3

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

2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 115084002) has the molecular formula C12H8F3NO3 and a molecular weight of 271.19 g/mol. Its IUPAC name is 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID115084002
Molecular FormulaC12H8F3NO3
Molecular Weight271.19 g/mol
Exact Mass271.05
IUPAC Name2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(Cc2ccccc2C(F)(F)F)n1
InChIInChI=1S/C12H8F3NO3/c13-12(14,15)8-4-2-1-3-7(8)5-10-16-9(6-19-10)11(17)18/h1-4,6H,5H2,(H,17,18)
InChIKeyBQAUIRUZDZOHLH-UHFFFAOYSA-N
XLogP2.98
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid (CID 115084002) is 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(Cc2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is BQAUIRUZDZOHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3/c13-12(14,15)8-4-2-1-3-7(8)5-10-16-9(6-19-10)11(17)18/h1-4,6H,5H2,(H,17,18).
What are the key properties of 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 271.19 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115084002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).