3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione

C14H16FIN2O2 — CID 79771236

IUPAC3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(c2ccc(F)cc2I)C1=O
InChIInChI=1S/C14H16FIN2O2/c1-4-14(3)13(20)18(8(2)12(19)17-14)11-6-5-9(15)7-10(11)16/h5-8H,4H2,1-3H3,(H,17,19)
InChIKeyPXPRKGVOSFZCRV-UHFFFAOYSA-N
MW390.20 g/mol
LogP2.45
Rot. Bonds2

About 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione

3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione (PubChem CID 79771236) has the molecular formula C14H16FIN2O2 and a molecular weight of 390.20 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione
PubChem CID79771236
Molecular FormulaC14H16FIN2O2
Molecular Weight390.20 g/mol
Exact Mass390.02
IUPAC Name3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione
SMILESCCC1(C)NC(=O)C(C)N(c2ccc(F)cc2I)C1=O
InChIInChI=1S/C14H16FIN2O2/c1-4-14(3)13(20)18(8(2)12(19)17-14)11-6-5-9(15)7-10(11)16/h5-8H,4H2,1-3H3,(H,17,19)
InChIKeyPXPRKGVOSFZCRV-UHFFFAOYSA-N
XLogP2.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 52.45
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-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione (CID 79771236) is 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione is CCC1(C)NC(=O)C(C)N(c2ccc(F)cc2I)C1=O.
What is the InChIKey of 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione?
The InChIKey is PXPRKGVOSFZCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FIN2O2/c1-4-14(3)13(20)18(8(2)12(19)17-14)11-6-5-9(15)7-10(11)16/h5-8H,4H2,1-3H3,(H,17,19).
What are the key properties of 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione?
3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione has a molecular weight of 390.20 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluoro-2-iodophenyl)-3,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 79771236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).