1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione

C8H5F8NO2 — CID 157440438

IUPAC1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione
SMILESFCC(F)(F)C(F)(F)C(F)(F)F.O=C1C=CC(=O)N1
InChIInChI=1S/C4H2F8.C4H3NO2/c5-1-2(6,7)3(8,9)4(10,11)12;6-3-1-2-4(7)5-3/h1H2;1-2H,(H,5,6,7)
InChIKeyBRPOFLMLQMEKQN-UHFFFAOYSA-N
MW299.12 g/mol
LogP1.99
Rot. Bonds2

About 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione

1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione (PubChem CID 157440438) has the molecular formula C8H5F8NO2 and a molecular weight of 299.12 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione
PubChem CID157440438
Molecular FormulaC8H5F8NO2
Molecular Weight299.12 g/mol
Exact Mass299.02
IUPAC Name1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione
SMILESFCC(F)(F)C(F)(F)C(F)(F)F.O=C1C=CC(=O)N1
InChIInChI=1S/C4H2F8.C4H3NO2/c5-1-2(6,7)3(8,9)4(10,11)12;6-3-1-2-4(7)5-3/h1H2;1-2H,(H,5,6,7)
InChIKeyBRPOFLMLQMEKQN-UHFFFAOYSA-N
XLogP1.99
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione?
The IUPAC name of 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione (CID 157440438) is 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione.
What is the SMILES notation for 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione?
The canonical SMILES for 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione is FCC(F)(F)C(F)(F)C(F)(F)F.O=C1C=CC(=O)N1.
What is the InChIKey of 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione?
The InChIKey is BRPOFLMLQMEKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F8.C4H3NO2/c5-1-2(6,7)3(8,9)4(10,11)12;6-3-1-2-4(7)5-3/h1H2;1-2H,(H,5,6,7).
What are the key properties of 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione?
1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione has a molecular weight of 299.12 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4-octafluorobutane;pyrrole-2,5-dione is sourced from PubChem (CID 157440438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).