3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione

C6H4F3NO2 — CID 174449567

IUPAC3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(F)(F)F)C1=O
InChIInChI=1S/C6H4F3NO2/c1-3-2-4(11)10(5(3)12)6(7,8)9/h2H,1H3
InChIKeyRAMSQJXUXMLOGT-UHFFFAOYSA-N
MW179.10 g/mol
LogP0.82
Rot. Bonds

About 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione

3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione (PubChem CID 174449567) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione
PubChem CID174449567
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione
SMILESCC1=CC(=O)N(C(F)(F)F)C1=O
InChIInChI=1S/C6H4F3NO2/c1-3-2-4(11)10(5(3)12)6(7,8)9/h2H,1H3
InChIKeyRAMSQJXUXMLOGT-UHFFFAOYSA-N
XLogP0.82
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 60977138
N-bromodifluoromethylmaleimide
CID 129745604
1-Methyl-3-(trifluoromethyl)pyrrole-2,5-dione
CID 18513440
4-methyl-1-(2,2,2-trifluoroethyl)-2H-pyrrol-5-one
CID 118376936
2-methyl-N-(2,2,2-trifluoroacetyl)-N-(trifluoromethyl)prop-2-enamide
CID 134463190
2-methyl-N-(trifluoromethyl)-N-(3,3,3-trifluoropropanoyl)prop-2-enamide
CID 134463206
3-Methyl-1-(2,3,3-trifluoropropyl)pyrrole-2,5-dione
CID 175371733
3-Methyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-dione
CID 43346022
3-Methyl-1-[1-(trifluoromethyl)cyclopropyl]pyrrole-2,5-dione
CID 106210530
3-Methyl-1-(2,2,3,3-tetrafluoropropyl)pyrrole-2,5-dione
CID 106291228
1-(2,2-Difluoroethyl)-3-methylpyrrole-2,5-dione
CID 115407342
3-Methyl-1-(4,4,4-trifluorobutyl)pyrrole-2,5-dione
CID 115520126

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione (CID 174449567) is 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione is CC1=CC(=O)N(C(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione?
The InChIKey is RAMSQJXUXMLOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c1-3-2-4(11)10(5(3)12)6(7,8)9/h2H,1H3.
What are the key properties of 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione?
3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione has a molecular weight of 179.10 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(trifluoromethyl)pyrrole-2,5-dione is sourced from PubChem (CID 174449567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).