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

C9H10F3NO3 — CID 60975501

IUPAC3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C9H10F3NO3/c1-6-4-7(14)13(8(6)15)2-3-16-5-9(10,11)12/h4H,2-3,5H2,1H3
InChIKeyNCXAQJQKZQEAPU-UHFFFAOYSA-N
MW237.18 g/mol
LogP0.88
Rot. Bonds4

About 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione

3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione (PubChem CID 60975501) has the molecular formula C9H10F3NO3 and a molecular weight of 237.18 g/mol. Its IUPAC name is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione
PubChem CID60975501
Molecular FormulaC9H10F3NO3
Molecular Weight237.18 g/mol
Exact Mass237.06
IUPAC Name3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(CCOCC(F)(F)F)C1=O
InChIInChI=1S/C9H10F3NO3/c1-6-4-7(14)13(8(6)15)2-3-16-5-9(10,11)12/h4H,2-3,5H2,1H3
InChIKeyNCXAQJQKZQEAPU-UHFFFAOYSA-N
XLogP0.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.18
LogP ≤ 50.88
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 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione (CID 60975501) is 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione is CC1=CC(=O)N(CCOCC(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione?
The InChIKey is NCXAQJQKZQEAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO3/c1-6-4-7(14)13(8(6)15)2-3-16-5-9(10,11)12/h4H,2-3,5H2,1H3.
What are the key properties of 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione?
3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione has a molecular weight of 237.18 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 60975501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).