3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione

C12H9F2NO2 — CID 154550091

IUPAC3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione
SMILESCC(F)(F)c1ccc(C2=CC(=O)NC2=O)cc1
InChIInChI=1S/C12H9F2NO2/c1-12(13,14)8-4-2-7(3-5-8)9-6-10(16)15-11(9)17/h2-6H,1H3,(H,15,16,17)
InChIKeyDPSYUHPSWYALCQ-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.84
Rot. Bonds2

About 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione

3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione (PubChem CID 154550091) has the molecular formula C12H9F2NO2 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione
PubChem CID154550091
Molecular FormulaC12H9F2NO2
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione
SMILESCC(F)(F)c1ccc(C2=CC(=O)NC2=O)cc1
InChIInChI=1S/C12H9F2NO2/c1-12(13,14)8-4-2-7(3-5-8)9-6-10(16)15-11(9)17/h2-6H,1H3,(H,15,16,17)
InChIKeyDPSYUHPSWYALCQ-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.84
H-Bond Donors ≤ 51
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 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione (CID 154550091) is 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione is CC(F)(F)c1ccc(C2=CC(=O)NC2=O)cc1.
What is the InChIKey of 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is DPSYUHPSWYALCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2NO2/c1-12(13,14)8-4-2-7(3-5-8)9-6-10(16)15-11(9)17/h2-6H,1H3,(H,15,16,17).
What are the key properties of 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione?
3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 237.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 154550091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).