4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione

C14H14F2N2O3 — CID 66070089

IUPAC4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1CC(=O)c1c(F)cccc1F
InChIInChI=1S/C14H14F2N2O3/c1-2-10-14(21)17-12(20)7-18(10)6-11(19)13-8(15)4-3-5-9(13)16/h3-5,10H,2,6-7H2,1H3,(H,17,20,21)
InChIKeyCZMIRDMJPSMGIJ-UHFFFAOYSA-N
MW296.27 g/mol
LogP0.88
Rot. Bonds4

About 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione

4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66070089) has the molecular formula C14H14F2N2O3 and a molecular weight of 296.27 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione
PubChem CID66070089
Molecular FormulaC14H14F2N2O3
Molecular Weight296.27 g/mol
Exact Mass296.10
IUPAC Name4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1CC(=O)c1c(F)cccc1F
InChIInChI=1S/C14H14F2N2O3/c1-2-10-14(21)17-12(20)7-18(10)6-11(19)13-8(15)4-3-5-9(13)16/h3-5,10H,2,6-7H2,1H3,(H,17,20,21)
InChIKeyCZMIRDMJPSMGIJ-UHFFFAOYSA-N
XLogP0.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione (CID 66070089) is 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1CC(=O)c1c(F)cccc1F.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is CZMIRDMJPSMGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2O3/c1-2-10-14(21)17-12(20)7-18(10)6-11(19)13-8(15)4-3-5-9(13)16/h3-5,10H,2,6-7H2,1H3,(H,17,20,21).
What are the key properties of 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione?
4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 296.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66070089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).