2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid

C9H11F3N2O2S — CID 62754675

IUPAC2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)c1ncc(C(=O)O)s1
InChIInChI=1S/C9H11F3N2O2S/c1-5(2)14(4-9(10,11)12)8-13-3-6(17-8)7(15)16/h3,5H,4H2,1-2H3,(H,15,16)
InChIKeyWJMMOXPBXFWYDD-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.62
Rot. Bonds4

About 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid

2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 62754675) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID62754675
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)c1ncc(C(=O)O)s1
InChIInChI=1S/C9H11F3N2O2S/c1-5(2)14(4-9(10,11)12)8-13-3-6(17-8)7(15)16/h3,5H,4H2,1-2H3,(H,15,16)
InChIKeyWJMMOXPBXFWYDD-UHFFFAOYSA-N
XLogP2.62
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid (CID 62754675) is 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is CC(C)N(CC(F)(F)F)c1ncc(C(=O)O)s1.
What is the InChIKey of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is WJMMOXPBXFWYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5(2)14(4-9(10,11)12)8-13-3-6(17-8)7(15)16/h3,5H,4H2,1-2H3,(H,15,16).
What are the key properties of 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid?
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 268.26 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 62754675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).