3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H21F3N2O2 — CID 111113295

IUPAC3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCCCN(CCO)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H21F3N2O2/c1-2-3-5-16(7-8-18)10-4-6-17(11(10)19)9-12(13,14)15/h10,18H,2-9H2,1H3
InChIKeyOQDBWKFYRNSPJW-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.24
Rot. Bonds7

About 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 111113295) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID111113295
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCCCN(CCO)C1CCN(CC(F)(F)F)C1=O
InChIInChI=1S/C12H21F3N2O2/c1-2-3-5-16(7-8-18)10-4-6-17(11(10)19)9-12(13,14)15/h10,18H,2-9H2,1H3
InChIKeyOQDBWKFYRNSPJW-UHFFFAOYSA-N
XLogP1.24
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 111113295) is 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CCCCN(CCO)C1CCN(CC(F)(F)F)C1=O.
What is the InChIKey of 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is OQDBWKFYRNSPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-2-3-5-16(7-8-18)10-4-6-17(11(10)19)9-12(13,14)15/h10,18H,2-9H2,1H3.
What are the key properties of 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 282.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(2-hydroxyethyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 111113295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).