2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine

C5H10F3NO3S — CID 82721276

IUPAC2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCS(=O)(=O)CCNOCC(F)(F)F
InChIInChI=1S/C5H10F3NO3S/c1-13(10,11)3-2-9-12-4-5(6,7)8/h9H,2-4H2,1H3
InChIKeyMMUAVUYFQUXUQI-UHFFFAOYSA-N
MW221.20 g/mol
LogP0.11
Rot. Bonds5

About 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine

2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 82721276) has the molecular formula C5H10F3NO3S and a molecular weight of 221.20 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID82721276
Molecular FormulaC5H10F3NO3S
Molecular Weight221.20 g/mol
Exact Mass221.03
IUPAC Name2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCS(=O)(=O)CCNOCC(F)(F)F
InChIInChI=1S/C5H10F3NO3S/c1-13(10,11)3-2-9-12-4-5(6,7)8/h9H,2-4H2,1H3
InChIKeyMMUAVUYFQUXUQI-UHFFFAOYSA-N
XLogP0.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine (CID 82721276) is 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine is CS(=O)(=O)CCNOCC(F)(F)F.
What is the InChIKey of 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is MMUAVUYFQUXUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3NO3S/c1-13(10,11)3-2-9-12-4-5(6,7)8/h9H,2-4H2,1H3.
What are the key properties of 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine?
2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 221.20 g/mol, XLogP of 0.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 82721276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).