N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide

• ChemBase ID: 56258
• Molecular Formular: C11H18F3N3O2
• Molecular Mass: 281.2747296
• Monoisotopic Mass: 281.13511149
• SMILES: N(C(C(=O)N1CCN(CC1)CC)C)C(=O)C(F)(F)F
• Canonical SMILES: CCN1CCN(CC1)C(=O)C(NC(=O)C(F)(F)F)C
• InChI: InChI=1S/C11H18F3N3O2/c1-3-16-4-6-17(7-5-16)9(18)8(2)15-10(19)11(12,13)14/h8H,3-7H2,1-2H3,(H,15,19)
• InChIKey: NGTYTXIHPMTNHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]-2,2,2-trifluoroacetamide
• Synonyms: N-[2-(4-Ethylpiperazin-1-yl)-1-methyl-2-oxoethyl]-2,2,2-trifluoroacetamide

Database IDs

• MDL Number: MFCD12197748
• PubChem SID: 162061021
• PubChem CID: 45790883

CALCULATED PROPERTIES

• Acid pKa: 5.3519382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2298098
• LogD (pH = 7.4): -0.85091007
• Log P: -1.0758139
• Molar Refractivity: 63.3656 cm^3
• Polarizability: 23.701578 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false