3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C16H22F3N3O — CID 71989012

IUPAC3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(C)c1ccccc1CN(C)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H22F3N3O/c1-20(2)13-7-5-4-6-12(13)10-21(3)14-8-9-22(15(14)23)11-16(17,18)19/h4-7,14H,8-11H2,1-3H3
InChIKeySYQODRXSIYEGNM-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.35
Rot. Bonds5

About 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 71989012) has the molecular formula C16H22F3N3O and a molecular weight of 329.37 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID71989012
Molecular FormulaC16H22F3N3O
Molecular Weight329.37 g/mol
Exact Mass329.17
IUPAC Name3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCN(C)c1ccccc1CN(C)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C16H22F3N3O/c1-20(2)13-7-5-4-6-12(13)10-21(3)14-8-9-22(15(14)23)11-16(17,18)19/h4-7,14H,8-11H2,1-3H3
InChIKeySYQODRXSIYEGNM-UHFFFAOYSA-N
XLogP2.35
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 71989012) is 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CN(C)c1ccccc1CN(C)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is SYQODRXSIYEGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O/c1-20(2)13-7-5-4-6-12(13)10-21(3)14-8-9-22(15(14)23)11-16(17,18)19/h4-7,14H,8-11H2,1-3H3.
What are the key properties of 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 329.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 71989012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).