1-[3-(trifluoromethyl)phenyl]piperazin-2-one

• ChemBase ID: 808128
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: C1(=O)CNCCN1c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C1CNCCN1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)8-2-1-3-9(6-8)16-5-4-15-7-10(16)17/h1-3,6,15H,4-5,7H2
• InChIKey: YNFOSHGGKRNSOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]piperazin-2-one
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]piperazin-2-one
• Synonyms: 1-(3-TRIFLUOROMETHYL-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.625488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.07499232
• LogD (pH = 7.4): 1.2122251
• Log P: 1.2897964
• Molar Refractivity: 56.1759 cm^3
• Polarizability: 20.854816 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%