1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one

C16H18F2N2O — CID 153337833

IUPAC1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one
SMILESC/C=C(/N=C/C(F)F)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C16H18F2N2O/c1-2-14(19-10-15(17)18)13-7-5-12(6-8-13)11-20-9-3-4-16(20)21/h2,5-8,10,15H,3-4,9,11H2,1H3/b14-2+,19-10+
InChIKeyYCGXAVNKMGNJNL-GPGIENBVSA-N
MW292.33 g/mol
LogP3.51
Rot. Bonds5

About 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one

1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one (PubChem CID 153337833) has the molecular formula C16H18F2N2O and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one
PubChem CID153337833
Molecular FormulaC16H18F2N2O
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one
SMILESC/C=C(/N=C/C(F)F)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C16H18F2N2O/c1-2-14(19-10-15(17)18)13-7-5-12(6-8-13)11-20-9-3-4-16(20)21/h2,5-8,10,15H,3-4,9,11H2,1H3/b14-2+,19-10+
InChIKeyYCGXAVNKMGNJNL-GPGIENBVSA-N
XLogP3.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one (CID 153337833) is 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one is C/C=C(/N=C/C(F)F)c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one?
The InChIKey is YCGXAVNKMGNJNL-GPGIENBVSA-N. The full InChI is InChI=1S/C16H18F2N2O/c1-2-14(19-10-15(17)18)13-7-5-12(6-8-13)11-20-9-3-4-16(20)21/h2,5-8,10,15H,3-4,9,11H2,1H3/b14-2+,19-10+.
What are the key properties of 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one?
1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one has a molecular weight of 292.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-1-(2,2-difluoroethylideneamino)prop-1-enyl]phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 153337833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).