2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide

C8H13F3N2OS — CID 115612036

IUPAC2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide
SMILESCC1CN(C(=O)NCC(F)(F)F)CCS1
InChIInChI=1S/C8H13F3N2OS/c1-6-4-13(2-3-15-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14)
InChIKeyNRDWMMLMPAWGJZ-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.70
Rot. Bonds1

About 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide

2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide (PubChem CID 115612036) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide
PubChem CID115612036
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide
SMILESCC1CN(C(=O)NCC(F)(F)F)CCS1
InChIInChI=1S/C8H13F3N2OS/c1-6-4-13(2-3-15-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14)
InChIKeyNRDWMMLMPAWGJZ-UHFFFAOYSA-N
XLogP1.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide?
The IUPAC name of 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide (CID 115612036) is 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide.
What is the SMILES notation for 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide?
The canonical SMILES for 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide is CC1CN(C(=O)NCC(F)(F)F)CCS1.
What is the InChIKey of 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide?
The InChIKey is NRDWMMLMPAWGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-6-4-13(2-3-15-6)7(14)12-5-8(9,10)11/h6H,2-5H2,1H3,(H,12,14).
What are the key properties of 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide?
2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide has a molecular weight of 242.27 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2,2,2-trifluoroethyl)thiomorpholine-4-carboxamide is sourced from PubChem (CID 115612036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).