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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Related Compounds

3-ethyl-4-[(methylideneamino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
CID 152800651
4-[4-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68545814
5-(2-methoxyethyl)-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 62478264
4-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-dione
CID 12904385
6-ethyl-3-[4-(trifluoromethyl)phenyl]-1,3-diazepane-2,4-dione
CID 81068565
3,4-diethyl-1-phenylpyrrolidine-2,5-dione
CID 20609571
5,5-dimethyl-3-[4-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 3054228
(3R,3aR,6aR)-2-phenyl-3-propyl-5-[3-(trifluoromethyl)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27843557
1-[4-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 131870999
(3R)-3-hydroxy-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 154498751
2-[4,7,8-trimethyl-1,3-dioxo-6-[4-(trifluoromethyl)phenyl]-4a,9a-dihydropurino[7,8-a]imidazol-2-yl]acetamide
CID 78413710
[4-[3-[4-[1-[4-(anilinomethyl)phenyl]-4-ethyl-2,5-dioxopyrrolidin-3-yl]butyl]-4-ethyl-2-hydroxy-5-oxopyrrolidin-1-yl]phenyl] 4-(trifluoromethyl)benzoate
CID 131990486

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).