2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

C11H18F3NO4S — CID 104569548

IUPAC2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C11H18F3NO4S/c1-2-19-5-3-4-15(8-11(12,13)14)9(16)6-20-7-10(17)18/h2-8H2,1H3,(H,17,18)
InChIKeyLHXZNBCVAPIXAP-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.62
Rot. Bonds10

About 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569548) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569548
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Name2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCCOCCCN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C11H18F3NO4S/c1-2-19-5-3-4-15(8-11(12,13)14)9(16)6-20-7-10(17)18/h2-8H2,1H3,(H,17,18)
InChIKeyLHXZNBCVAPIXAP-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569548) is 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is CCOCCCN(CC(F)(F)F)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LHXZNBCVAPIXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-2-19-5-3-4-15(8-11(12,13)14)9(16)6-20-7-10(17)18/h2-8H2,1H3,(H,17,18).
What are the key properties of 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 317.33 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-ethoxypropyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).