1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one

C8H8F3NO2 — CID 135045670

IUPAC1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one
SMILESO=C1CCCN1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c9-8(10,11)6(13)3-5-12-4-1-2-7(12)14/h3,5H,1-2,4H2/b5-3+
InChIKeyFMVVQWYHEWZVPC-HWKANZROSA-N
MW207.15 g/mol
LogP1.25
Rot. Bonds2

About 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one

1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one (PubChem CID 135045670) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one
PubChem CID135045670
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one
SMILESO=C1CCCN1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C8H8F3NO2/c9-8(10,11)6(13)3-5-12-4-1-2-7(12)14/h3,5H,1-2,4H2/b5-3+
InChIKeyFMVVQWYHEWZVPC-HWKANZROSA-N
XLogP1.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.25
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 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one?
The IUPAC name of 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one (CID 135045670) is 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one is O=C1CCCN1/C=C/C(=O)C(F)(F)F.
What is the InChIKey of 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one?
The InChIKey is FMVVQWYHEWZVPC-HWKANZROSA-N. The full InChI is InChI=1S/C8H8F3NO2/c9-8(10,11)6(13)3-5-12-4-1-2-7(12)14/h3,5H,1-2,4H2/b5-3+.
What are the key properties of 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one?
1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one has a molecular weight of 207.15 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 135045670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).