4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid

C12H16F3NO3S — CID 103146572

IUPAC4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CCOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C12H16F3NO3S/c1-11(2,3)9-8(10(17)18)20-7(16-9)4-5-19-6-12(13,14)15/h4-6H2,1-3H3,(H,17,18)
InChIKeyFITVSKNULMXTTE-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.26
Rot. Bonds5

About 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 103146572) has the molecular formula C12H16F3NO3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID103146572
Molecular FormulaC12H16F3NO3S
Molecular Weight311.33 g/mol
Exact Mass311.08
IUPAC Name4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CCOCC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C12H16F3NO3S/c1-11(2,3)9-8(10(17)18)20-7(16-9)4-5-19-6-12(13,14)15/h4-6H2,1-3H3,(H,17,18)
InChIKeyFITVSKNULMXTTE-UHFFFAOYSA-N
XLogP3.26
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid (CID 103146572) is 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CCOCC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is FITVSKNULMXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-11(2,3)9-8(10(17)18)20-7(16-9)4-5-19-6-12(13,14)15/h4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.33 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 103146572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).