2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C9H10F3NO2S — CID 19885501

IUPAC2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H10F3NO2S/c1-8(2,3)7-13-5(9(10,11)12)4(16-7)6(14)15/h1-3H3,(H,14,15)
InChIKeyHRFKCPDDHRJPTQ-UHFFFAOYSA-N
MW253.24 g/mol
LogP3.16
Rot. Bonds1

About 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 19885501) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID19885501
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(C(F)(F)F)c(C(=O)O)s1
InChIInChI=1S/C9H10F3NO2S/c1-8(2,3)7-13-5(9(10,11)12)4(16-7)6(14)15/h1-3H3,(H,14,15)
InChIKeyHRFKCPDDHRJPTQ-UHFFFAOYSA-N
XLogP3.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 19885501) is 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(C(F)(F)F)c(C(=O)O)s1.
What is the InChIKey of 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HRFKCPDDHRJPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-8(2,3)7-13-5(9(10,11)12)4(16-7)6(14)15/h1-3H3,(H,14,15).
What are the key properties of 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).