1-[4-(trifluoromethyl)phenyl]piperazin-2-one

• ChemBase ID: 808129
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: C1(=O)CNCCN1c1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C1CNCCN1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)8-1-3-9(4-2-8)16-6-5-15-7-10(16)17/h1-4,15H,5-7H2
• InChIKey: DMBTUCHPVDVZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]piperazin-2-one
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]piperazin-2-one
• Synonyms: 1-(4-TRIFLUOROMETHYL-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.627214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06555114
• LogD (pH = 7.4): 1.2105508
• Log P: 1.2897964
• Molar Refractivity: 56.1759 cm^3
• Polarizability: 20.8547 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%