2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

C8H12F3NO3S — CID 104569773

IUPAC2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C8H12F3NO3S/c1-2-12(5-8(9,10)11)6(13)3-16-4-7(14)15/h2-5H2,1H3,(H,14,15)
InChIKeyAWLKBETUDBPCFE-UHFFFAOYSA-N
MW259.25 g/mol
LogP1.22
Rot. Bonds6

About 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569773) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569773
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Name2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C8H12F3NO3S/c1-2-12(5-8(9,10)11)6(13)3-16-4-7(14)15/h2-5H2,1H3,(H,14,15)
InChIKeyAWLKBETUDBPCFE-UHFFFAOYSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569773) is 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is CCN(CC(F)(F)F)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is AWLKBETUDBPCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-2-12(5-8(9,10)11)6(13)3-16-4-7(14)15/h2-5H2,1H3,(H,14,15).
What are the key properties of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 259.25 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).