3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione

C14H22FNO2 — CID 139973211

IUPAC3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione
SMILESCCCCCCCC(F)C1=C(CC)C(=O)NC1=O
InChIInChI=1S/C14H22FNO2/c1-3-5-6-7-8-9-11(15)12-10(4-2)13(17)16-14(12)18/h11H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyFJAKQLSMZJYNNR-UHFFFAOYSA-N
MW255.33 g/mol
LogP3.05
Rot. Bonds8

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

3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione (PubChem CID 139973211) has the molecular formula C14H22FNO2 and a molecular weight of 255.33 g/mol. Its IUPAC name is 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione
PubChem CID139973211
Molecular FormulaC14H22FNO2
Molecular Weight255.33 g/mol
Exact Mass255.16
IUPAC Name3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione
SMILESCCCCCCCC(F)C1=C(CC)C(=O)NC1=O
InChIInChI=1S/C14H22FNO2/c1-3-5-6-7-8-9-11(15)12-10(4-2)13(17)16-14(12)18/h11H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyFJAKQLSMZJYNNR-UHFFFAOYSA-N
XLogP3.05
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.33
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione?
The IUPAC name of 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione (CID 139973211) is 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione?
The canonical SMILES for 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione is CCCCCCCC(F)C1=C(CC)C(=O)NC1=O.
What is the InChIKey of 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione?
The InChIKey is FJAKQLSMZJYNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2/c1-3-5-6-7-8-9-11(15)12-10(4-2)13(17)16-14(12)18/h11H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione?
3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione has a molecular weight of 255.33 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-(1-fluorooctyl)pyrrole-2,5-dione is sourced from PubChem (CID 139973211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).