3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

C16H17F3INO2 — CID 90291865

IUPAC3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCCCC1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C1CCI
InChIInChI=1S/C16H17F3INO2/c1-2-3-12-13(8-9-20)15(23)21(14(12)22)11-6-4-10(5-7-11)16(17,18)19/h4-7,12-13H,2-3,8-9H2,1H3
InChIKeyJQHJCSGLCMNECS-UHFFFAOYSA-N
MW439.22 g/mol
LogP4.44
Rot. Bonds5

About 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (PubChem CID 90291865) has the molecular formula C16H17F3INO2 and a molecular weight of 439.22 g/mol. Its IUPAC name is 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
PubChem CID90291865
Molecular FormulaC16H17F3INO2
Molecular Weight439.22 g/mol
Exact Mass439.03
IUPAC Name3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
SMILESCCCC1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C1CCI
InChIInChI=1S/C16H17F3INO2/c1-2-3-12-13(8-9-20)15(23)21(14(12)22)11-6-4-10(5-7-11)16(17,18)19/h4-7,12-13H,2-3,8-9H2,1H3
InChIKeyJQHJCSGLCMNECS-UHFFFAOYSA-N
XLogP4.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione (CID 90291865) is 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is CCCC1C(=O)N(c2ccc(C(F)(F)F)cc2)C(=O)C1CCI.
What is the InChIKey of 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
The InChIKey is JQHJCSGLCMNECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3INO2/c1-2-3-12-13(8-9-20)15(23)21(14(12)22)11-6-4-10(5-7-11)16(17,18)19/h4-7,12-13H,2-3,8-9H2,1H3.
What are the key properties of 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione?
3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione has a molecular weight of 439.22 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodoethyl)-4-propyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 90291865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).