1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone

C15H26F3N3OS — CID 119942472

IUPAC1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCCN(CC1CCN(C(=O)CC2CSCCN2)C1)CC(F)(F)F
InChIInChI=1S/C15H26F3N3OS/c1-2-20(11-15(16,17)18)8-12-3-5-21(9-12)14(22)7-13-10-23-6-4-19-13/h12-13,19H,2-11H2,1H3
InChIKeyHPKIEPCDAWCSPF-UHFFFAOYSA-N
MW353.45 g/mol
LogP1.81
Rot. Bonds6

About 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone

1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone (PubChem CID 119942472) has the molecular formula C15H26F3N3OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone.

Molecular Properties

Compound Name1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
PubChem CID119942472
Molecular FormulaC15H26F3N3OS
Molecular Weight353.45 g/mol
Exact Mass353.17
IUPAC Name1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone
SMILESCCN(CC1CCN(C(=O)CC2CSCCN2)C1)CC(F)(F)F
InChIInChI=1S/C15H26F3N3OS/c1-2-20(11-15(16,17)18)8-12-3-5-21(9-12)14(22)7-13-10-23-6-4-19-13/h12-13,19H,2-11H2,1H3
InChIKeyHPKIEPCDAWCSPF-UHFFFAOYSA-N
XLogP1.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The IUPAC name of 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone (CID 119942472) is 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone.
What is the SMILES notation for 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The canonical SMILES for 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone is CCN(CC1CCN(C(=O)CC2CSCCN2)C1)CC(F)(F)F.
What is the InChIKey of 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
The InChIKey is HPKIEPCDAWCSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3OS/c1-2-20(11-15(16,17)18)8-12-3-5-21(9-12)14(22)7-13-10-23-6-4-19-13/h12-13,19H,2-11H2,1H3.
What are the key properties of 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone?
1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone has a molecular weight of 353.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-2-thiomorpholin-3-ylethanone is sourced from PubChem (CID 119942472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).