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

C12H7BrF3NO2 — CID 54432509

IUPAC1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1cc(N2C(=O)C=CC2=O)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H7BrF3NO2/c1-6-4-7(12(14,15)16)11(13)8(5-6)17-9(18)2-3-10(17)19/h2-5H,1H3
InChIKeyWILUBDPGVRSJMB-UHFFFAOYSA-N
MW334.09 g/mol
LogP3.21
Rot. Bonds1

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

1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 54432509) has the molecular formula C12H7BrF3NO2 and a molecular weight of 334.09 g/mol. Its IUPAC name is 1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID54432509
Molecular FormulaC12H7BrF3NO2
Molecular Weight334.09 g/mol
Exact Mass332.96
IUPAC Name1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCc1cc(N2C(=O)C=CC2=O)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H7BrF3NO2/c1-6-4-7(12(14,15)16)11(13)8(5-6)17-9(18)2-3-10(17)19/h2-5H,1H3
InChIKeyWILUBDPGVRSJMB-UHFFFAOYSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.09
LogP ≤ 53.21
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-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 54432509) is 1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is Cc1cc(N2C(=O)C=CC2=O)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is WILUBDPGVRSJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3NO2/c1-6-4-7(12(14,15)16)11(13)8(5-6)17-9(18)2-3-10(17)19/h2-5H,1H3.
What are the key properties of 1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 334.09 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-methyl-3-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 54432509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).