1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one

C13H12F3NO — CID 175181387

IUPAC1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
SMILESO=C1C(=CC(F)(F)F)CCN1Cc1ccccc1
InChIInChI=1S/C13H12F3NO/c14-13(15,16)8-11-6-7-17(12(11)18)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyWCDBJBSOKGDYMX-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.91
Rot. Bonds2

About 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one

1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one (PubChem CID 175181387) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
PubChem CID175181387
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Name1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one
SMILESO=C1C(=CC(F)(F)F)CCN1Cc1ccccc1
InChIInChI=1S/C13H12F3NO/c14-13(15,16)8-11-6-7-17(12(11)18)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2
InChIKeyWCDBJBSOKGDYMX-UHFFFAOYSA-N
XLogP2.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-benzyl-3-[(4-fluorophenyl)methylidene]pyrrolidin-2-one
CID 135086172
2-benzyl-7-bromo-8-chloro-3,4-dihydroisoquinolin-1-one
CID 166465199
1-benzylpyrrolidin-2-one;methyl formate
CID 143754063
5-benzyl-4-oxo-6,7-dihydro-2H-pyrrolo[3,4-c]pyridine-1-carbaldehyde
CID 86288547
7-benzyl-5,6-dihydro-1H-pyrrolo[2,3-c]azepine-4,8-dione
CID 10538869
1-benzyl-4-methylpiperazine-2,3-dione;ethane
CID 142485528
(3Z)-3-(1-hydroxyethylidene)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 143188086
2-benzyl-6-methyl-3,4-dihydroisoquinolin-1-one
CID 58318227
1-benzyl-5-methyl-2,3-dihydropyrrole-4-carbaldehyde
CID 11557490
2-amino-3-benzyl-4,5-dihydropyrimidin-6-one
CID 13398166
(3E)-1-benzyl-3-[1-(N-benzylanilino)prop-2-enylidene]pyrrolidin-2-one
CID 10715653
5-benzyl-1-oxido-7,8-dihydro-6H-[1,2,5]oxadiazolo[3,4-c]azepin-1-ium-4-one
CID 18957949

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one?
The IUPAC name of 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one (CID 175181387) is 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one is O=C1C(=CC(F)(F)F)CCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one?
The InChIKey is WCDBJBSOKGDYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c14-13(15,16)8-11-6-7-17(12(11)18)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2.
What are the key properties of 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one?
1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one has a molecular weight of 255.24 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,2,2-trifluoroethylidene)pyrrolidin-2-one is sourced from PubChem (CID 175181387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).