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

C10H12F3NO2S — CID 114359474

IUPAC4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3NO2S/c1-9(2,3)7-6(8(15)16)17-5(14-7)4-10(11,12)13/h4H2,1-3H3,(H,15,16)
InChIKeyPTVIRQMOEDBOMS-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.24
Rot. Bonds2

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

4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359474) has the molecular formula C10H12F3NO2S and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359474
Molecular FormulaC10H12F3NO2S
Molecular Weight267.27 g/mol
Exact Mass267.05
IUPAC Name4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(F)(F)F)sc1C(=O)O
InChIInChI=1S/C10H12F3NO2S/c1-9(2,3)7-6(8(15)16)17-5(14-7)4-10(11,12)13/h4H2,1-3H3,(H,15,16)
InChIKeyPTVIRQMOEDBOMS-UHFFFAOYSA-N
XLogP3.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
CID 114359338
4-propyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid
CID 114359672
4-tert-butyl-2-(diethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 82227339
2-[(4-aminophenyl)methyl]-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358894
4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid
CID 114359392
4-tert-butyl-2-[propyl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
CID 62764090
4-tert-butyl-2-methoxy-1,3-thiazole-5-carboxylic acid
CID 84681130
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
2-propyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 175335366
2-(4-aminophenyl)-4-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 114358827
4-tert-butyl-2-(3-methoxypentan-3-yl)-1,3-thiazole-5-carboxylic acid
CID 114359467
1-(4-tert-butyl-2-propyl-1,3-thiazol-5-yl)ethanone
CID 82438513

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid (CID 114359474) is 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CC(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is PTVIRQMOEDBOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO2S/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-thiazole-5-carboxylic acid?
4-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 267.27 g/mol, XLogP of 3.24, 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-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).