2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H16F3NO4S — CID 79258280

IUPAC2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCS(=O)(=O)CCCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-2-18(16,17)5-3-4-13(6-8(14)15)7-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeyHJLVYPSRDIZWJI-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.76
Rot. Bonds8

About 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258280) has the molecular formula C9H16F3NO4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258280
Molecular FormulaC9H16F3NO4S
Molecular Weight291.29 g/mol
Exact Mass291.08
IUPAC Name2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCS(=O)(=O)CCCN(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3NO4S/c1-2-18(16,17)5-3-4-13(6-8(14)15)7-9(10,11)12/h2-7H2,1H3,(H,14,15)
InChIKeyHJLVYPSRDIZWJI-UHFFFAOYSA-N
XLogP0.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258280) is 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid is CCS(=O)(=O)CCCN(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is HJLVYPSRDIZWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO4S/c1-2-18(16,17)5-3-4-13(6-8(14)15)7-9(10,11)12/h2-7H2,1H3,(H,14,15).
What are the key properties of 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 291.29 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonylpropyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).