1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione

C8H5F6NO2 — CID 19821162

IUPAC1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H5F6NO2/c9-6(8(12,13)14)7(10,11)3-15-4(16)1-2-5(15)17/h1-2,6H,3H2
InChIKeyXHYMORGFRWRLJV-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.45
Rot. Bonds3

About 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione

1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione (PubChem CID 19821162) has the molecular formula C8H5F6NO2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione
PubChem CID19821162
Molecular FormulaC8H5F6NO2
Molecular Weight261.12 g/mol
Exact Mass261.02
IUPAC Name1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CC(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H5F6NO2/c9-6(8(12,13)14)7(10,11)3-15-4(16)1-2-5(15)17/h1-2,6H,3H2
InChIKeyXHYMORGFRWRLJV-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Butylmaleimide
CID 239780
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)maleimide
CID 11157197
1-(4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononyl)-1H-pyrrole-2,5-dione
CID 11294045
1-(2,2,2-trifluoroethyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 19821160
1-[4-(2,5-Dioxopyrrol-1-yl)-1,1,2,2,3,3,4,4-octafluorobutyl]pyrrole-2,5-dione
CID 19774370
1-(2,2,3,3-Tetrafluoropropyl)pyrrole-2,5-dione
CID 19821163
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl)pyrrole-2,5-dione
CID 19821164
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl)pyrrole-2,5-dione
CID 20319914
1-(1,1,2,2,3,3,4,4-Octafluorobutyl)pyrrole-2,5-dione
CID 21662069
1-(2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptyl)pyrrole-2,5-dione
CID 59018754
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Heptadecafluorononyl)pyrrole-2,5-dione
CID 59018781
1-(2,2,3,3,4,4,4-Heptafluorobutyl)pyrrole-2,5-dione
CID 59018811

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione (CID 19821162) is 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione is O=C1C=CC(=O)N1CC(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione?
The InChIKey is XHYMORGFRWRLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6NO2/c9-6(8(12,13)14)7(10,11)3-15-4(16)1-2-5(15)17/h1-2,6H,3H2.
What are the key properties of 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione?
1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione has a molecular weight of 261.12 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,4,4,4-hexafluorobutyl)pyrrole-2,5-dione is sourced from PubChem (CID 19821162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).