3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione

C13H8F13NO2 — CID 91269307

IUPAC3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione
SMILESCCCC1=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NC1=O
InChIInChI=1S/C13H8F13NO2/c1-2-3-4-5(7(29)27-6(4)28)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H2,1H3,(H,27,28,29)
InChIKeyNCCAMJZNRYMDNQ-UHFFFAOYSA-N
MW457.19 g/mol
LogP4.48
Rot. Bonds7

About 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione

3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione (PubChem CID 91269307) has the molecular formula C13H8F13NO2 and a molecular weight of 457.19 g/mol. Its IUPAC name is 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione
PubChem CID91269307
Molecular FormulaC13H8F13NO2
Molecular Weight457.19 g/mol
Exact Mass457.03
IUPAC Name3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione
SMILESCCCC1=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NC1=O
InChIInChI=1S/C13H8F13NO2/c1-2-3-4-5(7(29)27-6(4)28)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H2,1H3,(H,27,28,29)
InChIKeyNCCAMJZNRYMDNQ-UHFFFAOYSA-N
XLogP4.48
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.19
LogP ≤ 54.48
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 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione?
The IUPAC name of 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione (CID 91269307) is 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione?
The canonical SMILES for 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione is CCCC1=C(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)NC1=O.
What is the InChIKey of 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione?
The InChIKey is NCCAMJZNRYMDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F13NO2/c1-2-3-4-5(7(29)27-6(4)28)8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-3H2,1H3,(H,27,28,29).
What are the key properties of 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione?
3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione has a molecular weight of 457.19 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)pyrrole-2,5-dione is sourced from PubChem (CID 91269307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).