4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione

C13H12F2N2O4 — CID 66061530

IUPAC4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H12F2N2O4/c1-7-11(19)16-10(18)6-17(7)12(20)8-3-2-4-9(5-8)21-13(14)15/h2-5,7,13H,6H2,1H3,(H,16,18,19)
InChIKeyWPHCYZBJASNWNR-UHFFFAOYSA-N
MW298.25 g/mol
LogP0.78
Rot. Bonds3

About 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione

4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061530) has the molecular formula C13H12F2N2O4 and a molecular weight of 298.25 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione
PubChem CID66061530
Molecular FormulaC13H12F2N2O4
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Name4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1cccc(OC(F)F)c1
InChIInChI=1S/C13H12F2N2O4/c1-7-11(19)16-10(18)6-17(7)12(20)8-3-2-4-9(5-8)21-13(14)15/h2-5,7,13H,6H2,1H3,(H,16,18,19)
InChIKeyWPHCYZBJASNWNR-UHFFFAOYSA-N
XLogP0.78
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 3356
CID 3356
CID 6603850
CID 6603850
CID 1445157
CID 1445157
CID 2914414
CID 2914414
CID 3118713
CID 3118713
CID 6604414
CID 6604414
CID 2105606
CID 2105606
CID 2105607
CID 2105607
CID 2462542
CID 2462542
CID 3217784
CID 3217784
CID 3217973
CID 3217973
CID 4790851
CID 4790851

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione (CID 66061530) is 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1cccc(OC(F)F)c1.
What is the InChIKey of 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is WPHCYZBJASNWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O4/c1-7-11(19)16-10(18)6-17(7)12(20)8-3-2-4-9(5-8)21-13(14)15/h2-5,7,13H,6H2,1H3,(H,16,18,19).
What are the key properties of 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione?
4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 298.25 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).