N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide

C12H21F3N2OS — CID 66421853

IUPACN-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CC1CSCCN1
InChIInChI=1S/C12H21F3N2OS/c1-9(2)6-17(8-12(13,14)15)11(18)5-10-7-19-4-3-16-10/h9-10,16H,3-8H2,1-2H3
InChIKeyDWBUUWUHQPJZLM-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.13
Rot. Bonds5

About N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide

N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66421853) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66421853
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC NameN-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CC1CSCCN1
InChIInChI=1S/C12H21F3N2OS/c1-9(2)6-17(8-12(13,14)15)11(18)5-10-7-19-4-3-16-10/h9-10,16H,3-8H2,1-2H3
InChIKeyDWBUUWUHQPJZLM-UHFFFAOYSA-N
XLogP2.13
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 61259795
(3-Methylthiomorpholin-4-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 64053450
N-[2-(dimethylamino)-2-oxoethyl]-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420075
2-Thiomorpholin-3-yl-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 66420258
N-ethyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420303
N-cyclopropyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420304
Methyl 3-[(2-thiomorpholin-3-ylacetyl)-(2,2,2-trifluoroethyl)amino]propanoate
CID 66420470
N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66420867
N-propyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66421062
N-methyl-2-thiomorpholin-3-yl-N-(3,3,3-trifluoropropyl)acetamide
CID 66421322
2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 66421407
2-Thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 66421517

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide (CID 66421853) is N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CN(CC(F)(F)F)C(=O)CC1CSCCN1.
What is the InChIKey of N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is DWBUUWUHQPJZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-9(2)6-17(8-12(13,14)15)11(18)5-10-7-19-4-3-16-10/h9-10,16H,3-8H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 298.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66421853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).