2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid

C8H12F5NO5S — CID 118030918

IUPAC2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCCN(CC(=O)OCC(F)(F)S(=O)(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F5NO5S/c1-2-14(4-7(9,10)11)3-6(15)19-5-8(12,13)20(16,17)18/h2-5H2,1H3,(H,16,17,18)
InChIKeyKRAXOIMGAUVPBR-UHFFFAOYSA-N
MW329.24 g/mol
LogP0.89
Rot. Bonds7

About 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid

2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid (PubChem CID 118030918) has the molecular formula C8H12F5NO5S and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid
PubChem CID118030918
Molecular FormulaC8H12F5NO5S
Molecular Weight329.24 g/mol
Exact Mass329.04
IUPAC Name2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid
SMILESCCN(CC(=O)OCC(F)(F)S(=O)(=O)O)CC(F)(F)F
InChIInChI=1S/C8H12F5NO5S/c1-2-14(4-7(9,10)11)3-6(15)19-5-8(12,13)20(16,17)18/h2-5H2,1H3,(H,16,17,18)
InChIKeyKRAXOIMGAUVPBR-UHFFFAOYSA-N
XLogP0.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid (CID 118030918) is 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid is CCN(CC(=O)OCC(F)(F)S(=O)(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid?
The InChIKey is KRAXOIMGAUVPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5NO5S/c1-2-14(4-7(9,10)11)3-6(15)19-5-8(12,13)20(16,17)18/h2-5H2,1H3,(H,16,17,18).
What are the key properties of 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid?
2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid has a molecular weight of 329.24 g/mol, XLogP of 0.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[ethyl(2,2,2-trifluoroethyl)amino]acetyl]oxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 118030918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).