2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone

C12H19F3N2OS — CID 66421517

IUPAC2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CSCCN1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)9-1-4-17(5-2-9)11(18)7-10-8-19-6-3-16-10/h9-10,16H,1-8H2
InChIKeyQPVMZTAOGXIYGS-UHFFFAOYSA-N
MW296.36 g/mol
LogP1.88
Rot. Bonds2

About 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone

2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 66421517) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID66421517
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC Name2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CC1CSCCN1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)9-1-4-17(5-2-9)11(18)7-10-8-19-6-3-16-10/h9-10,16H,1-8H2
InChIKeyQPVMZTAOGXIYGS-UHFFFAOYSA-N
XLogP1.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone (CID 66421517) is 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CC1CSCCN1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is QPVMZTAOGXIYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c13-12(14,15)9-1-4-17(5-2-9)11(18)7-10-8-19-6-3-16-10/h9-10,16H,1-8H2.
What are the key properties of 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone?
2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 296.36 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiomorpholin-3-yl-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 66421517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).