1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione

C7H3F6NO2 — CID 87533793

IUPAC1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C7H3F6NO2/c8-5(9)6(10,7(11,12)13)14-3(15)1-2-4(14)16/h1-2,5H
InChIKeyPWXVIQLKNJRWKV-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.40
Rot. Bonds2

About 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione

1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione (PubChem CID 87533793) has the molecular formula C7H3F6NO2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione
PubChem CID87533793
Molecular FormulaC7H3F6NO2
Molecular Weight247.09 g/mol
Exact Mass247.01
IUPAC Name1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(C(F)F)C(F)(F)F
InChIInChI=1S/C7H3F6NO2/c8-5(9)6(10,7(11,12)13)14-3(15)1-2-4(14)16/h1-2,5H
InChIKeyPWXVIQLKNJRWKV-UHFFFAOYSA-N
XLogP1.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.40
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'}

Analyze 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione (CID 87533793) is 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione is O=C1C=CC(=O)N1C(F)(C(F)F)C(F)(F)F.
What is the InChIKey of 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione?
The InChIKey is PWXVIQLKNJRWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F6NO2/c8-5(9)6(10,7(11,12)13)14-3(15)1-2-4(14)16/h1-2,5H.
What are the key properties of 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione?
1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione has a molecular weight of 247.09 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1,1,2,3,3-hexafluoropropan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 87533793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).