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

C9H10F3NO2S — CID 114360321

IUPAC4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H10F3NO2S/c1-4(2)3-5-6(7(14)15)16-8(13-5)9(10,11)12/h4H,3H2,1-2H3,(H,14,15)
InChIKeyNKZPPSLNUHLNGZ-UHFFFAOYSA-N
MW253.24 g/mol
LogP3.06
Rot. Bonds3

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

4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114360321) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114360321
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C(F)(F)F)sc1C(=O)O
InChIInChI=1S/C9H10F3NO2S/c1-4(2)3-5-6(7(14)15)16-8(13-5)9(10,11)12/h4H,3H2,1-2H3,(H,14,15)
InChIKeyNKZPPSLNUHLNGZ-UHFFFAOYSA-N
XLogP3.06
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 114360321) is 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is CC(C)Cc1nc(C(F)(F)F)sc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is NKZPPSLNUHLNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-4(2)3-5-6(7(14)15)16-8(13-5)9(10,11)12/h4H,3H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114360321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).