4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione

C9H12F3N3O3 — CID 79810708

IUPAC4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-4-6(17)14-5(16)3-15(4)7(18)8(2,13)9(10,11)12/h4H,3,13H2,1-2H3,(H,14,16,17)
InChIKeyLPJBSWNODQHMJA-UHFFFAOYSA-N
MW267.21 g/mol
LogP-0.86
Rot. Bonds1

About 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione

4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione (PubChem CID 79810708) has the molecular formula C9H12F3N3O3 and a molecular weight of 267.21 g/mol. Its IUPAC name is 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione
PubChem CID79810708
Molecular FormulaC9H12F3N3O3
Molecular Weight267.21 g/mol
Exact Mass267.08
IUPAC Name4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H12F3N3O3/c1-4-6(17)14-5(16)3-15(4)7(18)8(2,13)9(10,11)12/h4H,3,13H2,1-2H3,(H,14,16,17)
InChIKeyLPJBSWNODQHMJA-UHFFFAOYSA-N
XLogP-0.86
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.21
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
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-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione (CID 79810708) is 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione?
The InChIKey is LPJBSWNODQHMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O3/c1-4-6(17)14-5(16)3-15(4)7(18)8(2,13)9(10,11)12/h4H,3,13H2,1-2H3,(H,14,16,17).
What are the key properties of 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione?
4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione has a molecular weight of 267.21 g/mol, XLogP of -0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 79810708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).