1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione

C12H5F6NO2 — CID 2731334

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H5F6NO2/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)19-9(20)1-2-10(19)21/h1-5H
InChIKeyJHZCAULQGITDAV-UHFFFAOYSA-N
MW309.17 g/mol
LogP3.15
Rot. Bonds1

About 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione

1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 2731334) has the molecular formula C12H5F6NO2 and a molecular weight of 309.17 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID2731334
Molecular FormulaC12H5F6NO2
Molecular Weight309.17 g/mol
Exact Mass309.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H5F6NO2/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)19-9(20)1-2-10(19)21/h1-5H
InChIKeyJHZCAULQGITDAV-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 2731334) is 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is JHZCAULQGITDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6NO2/c13-11(14,15)6-3-7(12(16,17)18)5-8(4-6)19-9(20)1-2-10(19)21/h1-5H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione?
1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 309.17 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 2731334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).