3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione

C15H18FIN2O2 — CID 79761004

IUPAC3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1c1ccc(F)cc1I
InChIInChI=1S/C15H18FIN2O2/c1-8-13(20)18-12(15(2,3)4)14(21)19(8)11-6-5-9(16)7-10(11)17/h5-8,12H,1-4H3,(H,18,20)
InChIKeyUVTUZYCOJMIWCL-UHFFFAOYSA-N
MW404.22 g/mol
LogP2.70
Rot. Bonds1

About 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione

3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione (PubChem CID 79761004) has the molecular formula C15H18FIN2O2 and a molecular weight of 404.22 g/mol. Its IUPAC name is 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione
PubChem CID79761004
Molecular FormulaC15H18FIN2O2
Molecular Weight404.22 g/mol
Exact Mass404.04
IUPAC Name3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1c1ccc(F)cc1I
InChIInChI=1S/C15H18FIN2O2/c1-8-13(20)18-12(15(2,3)4)14(21)19(8)11-6-5-9(16)7-10(11)17/h5-8,12H,1-4H3,(H,18,20)
InChIKeyUVTUZYCOJMIWCL-UHFFFAOYSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione (CID 79761004) is 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione is CC1C(=O)NC(C(C)(C)C)C(=O)N1c1ccc(F)cc1I.
What is the InChIKey of 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione?
The InChIKey is UVTUZYCOJMIWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FIN2O2/c1-8-13(20)18-12(15(2,3)4)14(21)19(8)11-6-5-9(16)7-10(11)17/h5-8,12H,1-4H3,(H,18,20).
What are the key properties of 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione?
3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione has a molecular weight of 404.22 g/mol, XLogP of 2.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(4-fluoro-2-iodophenyl)-6-methylpiperazine-2,5-dione is sourced from PubChem (CID 79761004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).