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

• ChemBase ID: 808272
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: C1(=O)C(NCCN1)c1c(cccc1)C(F)(F)F
• Canonical SMILES: O=C1NCCNC1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)8-4-2-1-3-7(8)9-10(17)16-6-5-15-9/h1-4,9,15H,5-6H2,(H,16,17)
• InChIKey: UNNPWQGMNWCJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.112383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.53768045
• LogD (pH = 7.4): 1.3152956
• Log P: 1.3445913
• Molar Refractivity: 55.8595 cm^3
• Polarizability: 20.861979 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%