2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid

C8H9F3N2O2S — CID 80574584

IUPAC2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCN(CC(F)(F)F)c1nc(CC(=O)O)cs1
InChIInChI=1S/C8H9F3N2O2S/c1-13(4-8(9,10)11)7-12-5(3-16-7)2-6(14)15/h3H,2,4H2,1H3,(H,14,15)
InChIKeyWWSTUSZTVZJGPF-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.77
Rot. Bonds4

About 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 80574584) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID80574584
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid
SMILESCN(CC(F)(F)F)c1nc(CC(=O)O)cs1
InChIInChI=1S/C8H9F3N2O2S/c1-13(4-8(9,10)11)7-12-5(3-16-7)2-6(14)15/h3H,2,4H2,1H3,(H,14,15)
InChIKeyWWSTUSZTVZJGPF-UHFFFAOYSA-N
XLogP1.77
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid (CID 80574584) is 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid is CN(CC(F)(F)F)c1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is WWSTUSZTVZJGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-13(4-8(9,10)11)7-12-5(3-16-7)2-6(14)15/h3H,2,4H2,1H3,(H,14,15).
What are the key properties of 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 254.23 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(2,2,2-trifluoroethyl)amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 80574584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).