1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione

C8H8F3NO3 — CID 60975500

IUPAC1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCOCC(F)(F)F
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)5-15-4-3-12-6(13)1-2-7(12)14/h1-2H,3-5H2
InChIKeyJIJVUULZWOSAPB-UHFFFAOYSA-N
MW223.15 g/mol
LogP0.49
Rot. Bonds4

About 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione

1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione (PubChem CID 60975500) has the molecular formula C8H8F3NO3 and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione
PubChem CID60975500
Molecular FormulaC8H8F3NO3
Molecular Weight223.15 g/mol
Exact Mass223.05
IUPAC Name1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1CCOCC(F)(F)F
InChIInChI=1S/C8H8F3NO3/c9-8(10,11)5-15-4-3-12-6(13)1-2-7(12)14/h1-2H,3-5H2
InChIKeyJIJVUULZWOSAPB-UHFFFAOYSA-N
XLogP0.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione?
The IUPAC name of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione (CID 60975500) is 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1CCOCC(F)(F)F.
What is the InChIKey of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione?
The InChIKey is JIJVUULZWOSAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3/c9-8(10,11)5-15-4-3-12-6(13)1-2-7(12)14/h1-2H,3-5H2.
What are the key properties of 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione?
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione has a molecular weight of 223.15 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 60975500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).