3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid

C8H12F3NO4S — CID 79798831

IUPAC3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid
SMILESCC1CN(C(C)(C(=O)O)C(F)(F)F)S(=O)(=O)C1
InChIInChI=1S/C8H12F3NO4S/c1-5-3-12(17(15,16)4-5)7(2,6(13)14)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyWMDLWZAGGZQWAB-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.67
Rot. Bonds2

About 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid

3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid (PubChem CID 79798831) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid
PubChem CID79798831
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid
SMILESCC1CN(C(C)(C(=O)O)C(F)(F)F)S(=O)(=O)C1
InChIInChI=1S/C8H12F3NO4S/c1-5-3-12(17(15,16)4-5)7(2,6(13)14)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyWMDLWZAGGZQWAB-UHFFFAOYSA-N
XLogP0.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid (CID 79798831) is 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid is CC1CN(C(C)(C(=O)O)C(F)(F)F)S(=O)(=O)C1.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid?
The InChIKey is WMDLWZAGGZQWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-5-3-12(17(15,16)4-5)7(2,6(13)14)8(9,10)11/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)propanoic acid is sourced from PubChem (CID 79798831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).