1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C11H5BrF3NO2 — CID 60790484

IUPAC1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H5BrF3NO2/c12-6-1-2-8(7(5-6)11(13,14)15)16-9(17)3-4-10(16)18/h1-5H
InChIKeyKIQXWIZXVRJWNS-UHFFFAOYSA-N
MW320.06 g/mol
LogP2.90
Rot. Bonds1

About 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 60790484) has the molecular formula C11H5BrF3NO2 and a molecular weight of 320.06 g/mol. Its IUPAC name is 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID60790484
Molecular FormulaC11H5BrF3NO2
Molecular Weight320.06 g/mol
Exact Mass318.95
IUPAC Name1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H5BrF3NO2/c12-6-1-2-8(7(5-6)11(13,14)15)16-9(17)3-4-10(16)18/h1-5H
InChIKeyKIQXWIZXVRJWNS-UHFFFAOYSA-N
XLogP2.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.06
LogP ≤ 52.90
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-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 60790484) is 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is KIQXWIZXVRJWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF3NO2/c12-6-1-2-8(7(5-6)11(13,14)15)16-9(17)3-4-10(16)18/h1-5H.
What are the key properties of 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 320.06 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 60790484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).