1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione

C8H9F4NO2 — CID 126606332

IUPAC1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)C(F)(F)C(F)(F)C1=O
InChIInChI=1S/C8H9F4NO2/c1-3-4(2)13-5(14)7(9,10)8(11,12)6(13)15/h4H,3H2,1-2H3
InChIKeyCEPHVWGQWONBSR-UHFFFAOYSA-N
MW227.16 g/mol
LogP1.42
Rot. Bonds2

About 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione

1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione (PubChem CID 126606332) has the molecular formula C8H9F4NO2 and a molecular weight of 227.16 g/mol. Its IUPAC name is 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione
PubChem CID126606332
Molecular FormulaC8H9F4NO2
Molecular Weight227.16 g/mol
Exact Mass227.06
IUPAC Name1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)C(F)(F)C(F)(F)C1=O
InChIInChI=1S/C8H9F4NO2/c1-3-4(2)13-5(14)7(9,10)8(11,12)6(13)15/h4H,3H2,1-2H3
InChIKeyCEPHVWGQWONBSR-UHFFFAOYSA-N
XLogP1.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.16
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-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-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione?
The IUPAC name of 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione (CID 126606332) is 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione.
What is the SMILES notation for 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione?
The canonical SMILES for 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione is CCC(C)N1C(=O)C(F)(F)C(F)(F)C1=O.
What is the InChIKey of 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione?
The InChIKey is CEPHVWGQWONBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4NO2/c1-3-4(2)13-5(14)7(9,10)8(11,12)6(13)15/h4H,3H2,1-2H3.
What are the key properties of 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione?
1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione has a molecular weight of 227.16 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3,3,4,4-tetrafluoropyrrolidine-2,5-dione is sourced from PubChem (CID 126606332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).