4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid

C10H12F3NO3 — CID 114373081

IUPAC4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(F)(F)F)oc1C(=O)O
InChIInChI=1S/C10H12F3NO3/c1-9(2,3)7-6(8(15)16)17-5(14-7)4-10(11,12)13/h4H2,1-3H3,(H,15,16)
InChIKeyIZMIOTAQWKFKDR-UHFFFAOYSA-N
MW251.20 g/mol
LogP2.78
Rot. Bonds2

About 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid

4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114373081) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114373081
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(F)(F)F)oc1C(=O)O
InChIInChI=1S/C10H12F3NO3/c1-9(2,3)7-6(8(15)16)17-5(14-7)4-10(11,12)13/h4H2,1-3H3,(H,15,16)
InChIKeyIZMIOTAQWKFKDR-UHFFFAOYSA-N
XLogP2.78
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid (CID 114373081) is 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid is CC(C)(C)c1nc(CC(F)(F)F)oc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is IZMIOTAQWKFKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-9(2,3)7-6(8(15)16)17-5(14-7)4-10(11,12)13/h4H2,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid?
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).