1-[3,5-bis(trifluoromethyl)phenyl]piperazin-2-one

• ChemBase ID: 808130
• Molecular Formular: C12H10F6N2O
• Molecular Mass: 312.2110192
• Monoisotopic Mass: 312.06973227
• SMILES: C1(=O)CNCCN1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C1CNCCN1c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C12H10F6N2O/c13-11(14,15)7-3-8(12(16,17)18)5-9(4-7)20-2-1-19-6-10(20)21/h3-5,19H,1-2,6H2
• InChIKey: XJSUJVDJHKVJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)phenyl]piperazin-2-one
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)phenyl]piperazin-2-one
• Synonyms: 1-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.623516
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9660139
• LogD (pH = 7.4): 2.092359
• Log P: 2.1676447
• Molar Refractivity: 62.1496 cm^3
• Polarizability: 22.410131 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%