1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone

C9H15F3N2OS — CID 78997121

IUPAC1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCC1CSCCN1C(=O)CNCC(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-7-5-16-3-2-14(7)8(15)4-13-6-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyVOQWVLKDFNWXEH-UHFFFAOYSA-N
MW256.29 g/mol
LogP1.10
Rot. Bonds3

About 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone

1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone (PubChem CID 78997121) has the molecular formula C9H15F3N2OS and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone.

Molecular Properties

Compound Name1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
PubChem CID78997121
Molecular FormulaC9H15F3N2OS
Molecular Weight256.29 g/mol
Exact Mass256.09
IUPAC Name1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone
SMILESCC1CSCCN1C(=O)CNCC(F)(F)F
InChIInChI=1S/C9H15F3N2OS/c1-7-5-16-3-2-14(7)8(15)4-13-6-9(10,11)12/h7,13H,2-6H2,1H3
InChIKeyVOQWVLKDFNWXEH-UHFFFAOYSA-N
XLogP1.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The IUPAC name of 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone (CID 78997121) is 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone.
What is the SMILES notation for 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The canonical SMILES for 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone is CC1CSCCN1C(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
The InChIKey is VOQWVLKDFNWXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2OS/c1-7-5-16-3-2-14(7)8(15)4-13-6-9(10,11)12/h7,13H,2-6H2,1H3.
What are the key properties of 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone?
1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone has a molecular weight of 256.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiomorpholin-4-yl)-2-(2,2,2-trifluoroethylamino)ethanone is sourced from PubChem (CID 78997121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).