2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine

C9H17F3N2O2S2 — CID 66382851

IUPAC2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine
SMILESCS(=O)(=O)C1CSCCN1CCNCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-18(15,16)8-6-17-5-4-14(8)3-2-13-7-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyJUWABWSTNTYASI-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.56
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine (PubChem CID 66382851) has the molecular formula C9H17F3N2O2S2 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine
PubChem CID66382851
Molecular FormulaC9H17F3N2O2S2
Molecular Weight306.38 g/mol
Exact Mass306.07
IUPAC Name2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine
SMILESCS(=O)(=O)C1CSCCN1CCNCC(F)(F)F
InChIInChI=1S/C9H17F3N2O2S2/c1-18(15,16)8-6-17-5-4-14(8)3-2-13-7-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyJUWABWSTNTYASI-UHFFFAOYSA-N
XLogP0.56
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine (CID 66382851) is 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine is CS(=O)(=O)C1CSCCN1CCNCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine?
The InChIKey is JUWABWSTNTYASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O2S2/c1-18(15,16)8-6-17-5-4-14(8)3-2-13-7-9(10,11)12/h8,13H,2-7H2,1H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine has a molecular weight of 306.38 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(3-methylsulfonylthiomorpholin-4-yl)ethyl]ethanamine is sourced from PubChem (CID 66382851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).