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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Related Compounds

(3R)-3-[dicyclopropylmethyl(methyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95621630
(3S)-3-[ethyl(2-methylprop-2-enyl)amino]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97327949
N,2,6-trimethyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide
CID 71987268
(3R)-3-[methyl-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95339532
3-[methyl-[(2-sulfanylidene-1,3-thiazolidin-3-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56805298
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-methylpyrrolidin-2-one
CID 107485443
3-[[2-(dimethylamino)phenyl]methyl-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71989012
(3R)-3-[[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 98846919
(3R)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
CID 130236749
2-amino-N-methyl-N-[2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]benzamide;hydrochloride
CID 86814059
(3S)-3-[methyl-[(1S)-1-thiophen-2-ylethyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129422475
3-[furan-2-ylmethyl(prop-2-ynyl)amino]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56787336

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).