1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione

C12H4F8N2O4 — CID 19774370

IUPAC1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O
InChIInChI=1S/C12H4F8N2O4/c13-9(14,11(17,18)21-5(23)1-2-6(21)24)10(15,16)12(19,20)22-7(25)3-4-8(22)26/h1-4H
InChIKeyDKUUGXPHLCBFGP-UHFFFAOYSA-N
MW392.16 g/mol
LogP1.29
Rot. Bonds5

About 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione

1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione (PubChem CID 19774370) has the molecular formula C12H4F8N2O4 and a molecular weight of 392.16 g/mol. Its IUPAC name is 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione
PubChem CID19774370
Molecular FormulaC12H4F8N2O4
Molecular Weight392.16 g/mol
Exact Mass392.00
IUPAC Name1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O
InChIInChI=1S/C12H4F8N2O4/c13-9(14,11(17,18)21-5(23)1-2-6(21)24)10(15,16)12(19,20)22-7(25)3-4-8(22)26/h1-4H
InChIKeyDKUUGXPHLCBFGP-UHFFFAOYSA-N
XLogP1.29
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.16
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[7-(2,5-Dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptyl]pyrrole-2,5-dione
CID 19774360
1-[5-(2,5-Dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4,5,5-decafluoropentyl]pyrrole-2,5-dione
CID 19774365
1-[3-(2,5-Dioxopyrrol-1-yl)-1,1,2,2,3,3-hexafluoropropyl]pyrrole-2,5-dione
CID 19774371
1-(2,2,3,4,4,4-Hexafluorobutyl)pyrrole-2,5-dione
CID 19821162
1-(1,1,2,2,3,3,4,4-Octafluorobutyl)pyrrole-2,5-dione
CID 21662069
1-[1-(2,5-Dioxopyrrol-1-yl)-1,2,2,3,3,3-hexafluoropropyl]pyrrole-2,5-dione
CID 21662080
1-(2,2,3,3,4,4,4-Heptafluorobutyl)pyrrole-2,5-dione
CID 59018811
1-(1,1,2,2,3,3,4,4,4-Nonafluorobutyl)pyrrole-2,5-dione
CID 87220000
1-[4-(2,5-Dioxopyrrol-1-yl)-3,3-difluorobutyl]pyrrole-2,5-dione
CID 167531667

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione (CID 19774370) is 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)N1C(=O)C=CC1=O.
What is the InChIKey of 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione?
The InChIKey is DKUUGXPHLCBFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4F8N2O4/c13-9(14,11(17,18)21-5(23)1-2-6(21)24)10(15,16)12(19,20)22-7(25)3-4-8(22)26/h1-4H.
What are the key properties of 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione?
1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione has a molecular weight of 392.16 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione is sourced from PubChem (CID 19774370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).