(3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one

C19H18FNO — CID 134944280

IUPAC(3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one
SMILESCC1CN(Cc2ccccc2)C(=O)/C1=C(/F)c1ccccc1
InChIInChI=1S/C19H18FNO/c1-14-12-21(13-15-8-4-2-5-9-15)19(22)17(14)18(20)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/b18-17+
InChIKeyNFDFAWQAMKKOTM-ISLYRVAYSA-N
MW295.36 g/mol
LogP4.05
Rot. Bonds3

About (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one

(3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one (PubChem CID 134944280) has the molecular formula C19H18FNO and a molecular weight of 295.36 g/mol. Its IUPAC name is (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one
PubChem CID134944280
Molecular FormulaC19H18FNO
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Name(3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one
SMILESCC1CN(Cc2ccccc2)C(=O)/C1=C(/F)c1ccccc1
InChIInChI=1S/C19H18FNO/c1-14-12-21(13-15-8-4-2-5-9-15)19(22)17(14)18(20)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/b18-17+
InChIKeyNFDFAWQAMKKOTM-ISLYRVAYSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one?
The IUPAC name of (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one (CID 134944280) is (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one.
What is the SMILES notation for (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one?
The canonical SMILES for (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one is CC1CN(Cc2ccccc2)C(=O)/C1=C(/F)c1ccccc1.
What is the InChIKey of (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one?
The InChIKey is NFDFAWQAMKKOTM-ISLYRVAYSA-N. The full InChI is InChI=1S/C19H18FNO/c1-14-12-21(13-15-8-4-2-5-9-15)19(22)17(14)18(20)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3/b18-17+.
What are the key properties of (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one?
(3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one has a molecular weight of 295.36 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-benzyl-3-[fluoro(phenyl)methylidene]-4-methylpyrrolidin-2-one is sourced from PubChem (CID 134944280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).