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

C12H21F3N2OS — CID 66420867

IUPACN-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CC1CSCCN1
InChIInChI=1S/C12H21F3N2OS/c1-2-3-5-17(9-12(13,14)15)11(18)7-10-8-19-6-4-16-10/h10,16H,2-9H2,1H3
InChIKeyYLCVUOAJGFBBSF-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.27
Rot. Bonds6

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

N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 66420867) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID66420867
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC NameN-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCN(CC(F)(F)F)C(=O)CC1CSCCN1
InChIInChI=1S/C12H21F3N2OS/c1-2-3-5-17(9-12(13,14)15)11(18)7-10-8-19-6-4-16-10/h10,16H,2-9H2,1H3
InChIKeyYLCVUOAJGFBBSF-UHFFFAOYSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide (CID 66420867) is N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide is CCCCN(CC(F)(F)F)C(=O)CC1CSCCN1.
What is the InChIKey of N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is YLCVUOAJGFBBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-2-3-5-17(9-12(13,14)15)11(18)7-10-8-19-6-4-16-10/h10,16H,2-9H2,1H3.
What are the key properties of N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide?
N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 298.37 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-thiomorpholin-3-yl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 66420867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).