2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid

C8H12F3NO4S — CID 81230287

IUPAC2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-7(2,6(14)15)17(16)3-5(13)12-4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCDCCPOHSTIAKOI-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.28
Rot. Bonds5

About 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid

2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid (PubChem CID 81230287) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
PubChem CID81230287
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)CC(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-7(2,6(14)15)17(16)3-5(13)12-4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyCDCCPOHSTIAKOI-UHFFFAOYSA-N
XLogP0.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid (CID 81230287) is 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid is CC(C)(C(=O)O)S(=O)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid?
The InChIKey is CDCCPOHSTIAKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-7(2,6(14)15)17(16)3-5(13)12-4-8(9,10)11/h3-4H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid?
2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfinylpropanoic acid is sourced from PubChem (CID 81230287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).