4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione

C12H9F3N2O4 — CID 66084388

IUPAC4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CC(=O)N1
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)21-8-3-1-7(2-4-8)11(20)17-5-9(18)16-10(19)6-17/h1-4H,5-6H2,(H,16,18,19)
InChIKeyIIVXVXKZRHMZKK-UHFFFAOYSA-N
MW302.21 g/mol
LogP0.68
Rot. Bonds2

About 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione

4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione (PubChem CID 66084388) has the molecular formula C12H9F3N2O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione
PubChem CID66084388
Molecular FormulaC12H9F3N2O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CC(=O)N1
InChIInChI=1S/C12H9F3N2O4/c13-12(14,15)21-8-3-1-7(2-4-8)11(20)17-5-9(18)16-10(19)6-17/h1-4H,5-6H2,(H,16,18,19)
InChIKeyIIVXVXKZRHMZKK-UHFFFAOYSA-N
XLogP0.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 50.68
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

(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione
CID 66083933
4-(4-propan-2-yloxybenzoyl)piperazine-2,6-dione
CID 66085905
5,7-dihydropyrrolo[3,4-b]pyridin-6-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 121190939
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-(trifluoromethoxy)phenyl]methanone
CID 116629090
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
(3-amino-3-ethylazetidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 116629412
[(3R)-3-methylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 104891401
4-[4-(dimethylamino)benzoyl]piperazine-2,6-dione
CID 66084706
(3R)-3-methyl-1-[4-(trifluoromethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124692692
4-phenyl-1-[4-(trifluoromethoxy)benzoyl]piperidine-4-carboxylic acid
CID 45433546
(3-methylpiperazin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone;hydrochloride
CID 119579326

Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione (CID 66084388) is 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione is O=C1CN(C(=O)c2ccc(OC(F)(F)F)cc2)CC(=O)N1.
What is the InChIKey of 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione?
The InChIKey is IIVXVXKZRHMZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O4/c13-12(14,15)21-8-3-1-7(2-4-8)11(20)17-5-9(18)16-10(19)6-17/h1-4H,5-6H2,(H,16,18,19).
What are the key properties of 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione?
4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione has a molecular weight of 302.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethoxy)benzoyl]piperazine-2,6-dione is sourced from PubChem (CID 66084388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).