(3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione

C6H4F3NO2 — CID 155645805

IUPAC(3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione
SMILESO=C1C/C(=C/C(F)(F)F)C(=O)N1
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)2-3-1-4(11)10-5(3)12/h2H,1H2,(H,10,11,12)/b3-2-
InChIKeyQFLLBMRBTCKIMP-IHWYPQMZSA-N
MW179.10 g/mol
LogP0.52
Rot. Bonds

About (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione

(3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione (PubChem CID 155645805) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione
PubChem CID155645805
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name(3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione
SMILESO=C1C/C(=C/C(F)(F)F)C(=O)N1
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)2-3-1-4(11)10-5(3)12/h2H,1H2,(H,10,11,12)/b3-2-
InChIKeyQFLLBMRBTCKIMP-IHWYPQMZSA-N
XLogP0.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione?
The IUPAC name of (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione (CID 155645805) is (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione.
What is the SMILES notation for (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione?
The canonical SMILES for (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione is O=C1C/C(=C/C(F)(F)F)C(=O)N1.
What is the InChIKey of (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione?
The InChIKey is QFLLBMRBTCKIMP-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H4F3NO2/c7-6(8,9)2-3-1-4(11)10-5(3)12/h2H,1H2,(H,10,11,12)/b3-2-.
What are the key properties of (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione?
(3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione has a molecular weight of 179.10 g/mol, XLogP of 0.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(2,2,2-trifluoroethylidene)pyrrolidine-2,5-dione is sourced from PubChem (CID 155645805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).