1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione

C17H4F26N2O3 — CID 89181289

IUPAC1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H4F26N2O3/c18-6(19,8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40)1-44-3(46)4(47)45(5(44)48)2-7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43/h1-2H2
InChIKeySQMKZDKZIYFMCD-UHFFFAOYSA-N
MW778.18 g/mol
LogP7.25
Rot. Bonds12

About 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione

1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione (PubChem CID 89181289) has the molecular formula C17H4F26N2O3 and a molecular weight of 778.18 g/mol. Its IUPAC name is 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione
PubChem CID89181289
Molecular FormulaC17H4F26N2O3
Molecular Weight778.18 g/mol
Exact Mass777.98
IUPAC Name1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione
SMILESO=C1C(=O)N(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H4F26N2O3/c18-6(19,8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40)1-44-3(46)4(47)45(5(44)48)2-7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43/h1-2H2
InChIKeySQMKZDKZIYFMCD-UHFFFAOYSA-N
XLogP7.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.18
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione?
The IUPAC name of 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione (CID 89181289) is 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione.
What is the SMILES notation for 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione?
The canonical SMILES for 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione is O=C1C(=O)N(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione?
The InChIKey is SQMKZDKZIYFMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H4F26N2O3/c18-6(19,8(22,23)10(26,27)12(30,31)14(34,35)16(38,39)40)1-44-3(46)4(47)45(5(44)48)2-7(20,21)9(24,25)11(28,29)13(32,33)15(36,37)17(41,42)43/h1-2H2.
What are the key properties of 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione?
1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione has a molecular weight of 778.18 g/mol, XLogP of 7.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)imidazolidine-2,4,5-trione is sourced from PubChem (CID 89181289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).