(5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one

C14H12F3NO2 — CID 102043509

IUPAC(5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one
SMILESO=C1CC/C(=C\C(=O)C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)12(19)8-11-6-7-13(20)18(11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2/b11-8+
InChIKeyXXTZSZJLHDVHJG-DHZHZOJOSA-N
MW283.25 g/mol
LogP2.82
Rot. Bonds3

About (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one

(5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one (PubChem CID 102043509) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one.

Molecular Properties

Compound Name(5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one
PubChem CID102043509
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name(5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one
SMILESO=C1CC/C(=C\C(=O)C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C14H12F3NO2/c15-14(16,17)12(19)8-11-6-7-13(20)18(11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2/b11-8+
InChIKeyXXTZSZJLHDVHJG-DHZHZOJOSA-N
XLogP2.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one?
The IUPAC name of (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one (CID 102043509) is (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one.
What is the SMILES notation for (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one?
The canonical SMILES for (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one is O=C1CC/C(=C\C(=O)C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one?
The InChIKey is XXTZSZJLHDVHJG-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H12F3NO2/c15-14(16,17)12(19)8-11-6-7-13(20)18(11)9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2/b11-8+.
What are the key properties of (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one?
(5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one has a molecular weight of 283.25 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-benzyl-5-(3,3,3-trifluoro-2-oxopropylidene)pyrrolidin-2-one is sourced from PubChem (CID 102043509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).