2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine

C7H14F3NO3S — CID 81176118

IUPAC2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine
SMILESNCCS(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c8-7(9,10)6-14-3-1-4-15(12,13)5-2-11/h1-6,11H2
InChIKeyUFSXPTXDAQECKY-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.33
Rot. Bonds7

About 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine

2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine (PubChem CID 81176118) has the molecular formula C7H14F3NO3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine
PubChem CID81176118
Molecular FormulaC7H14F3NO3S
Molecular Weight249.25 g/mol
Exact Mass249.06
IUPAC Name2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine
SMILESNCCS(=O)(=O)CCCOCC(F)(F)F
InChIInChI=1S/C7H14F3NO3S/c8-7(9,10)6-14-3-1-4-15(12,13)5-2-11/h1-6,11H2
InChIKeyUFSXPTXDAQECKY-UHFFFAOYSA-N
XLogP0.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine?
The IUPAC name of 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine (CID 81176118) is 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine is NCCS(=O)(=O)CCCOCC(F)(F)F.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine?
The InChIKey is UFSXPTXDAQECKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3NO3S/c8-7(9,10)6-14-3-1-4-15(12,13)5-2-11/h1-6,11H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine?
2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine has a molecular weight of 249.25 g/mol, XLogP of 0.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]ethanamine is sourced from PubChem (CID 81176118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).