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

• ChemBase ID: 802557
• Molecular Formular: C12H10F6N2O
• Molecular Mass: 312.2110192
• Monoisotopic Mass: 312.06973227
• SMILES: C1(=O)[C@@H](NCCN1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)[C@@H]1NCCNC1=O)(F)F
• InChI: InChI=1S/C12H10F6N2O/c13-11(14,15)7-3-6(4-8(5-7)12(16,17)18)9-10(21)20-2-1-19-9/h3-5,9,19H,1-2H2,(H,20,21)/t9-/m0/s1
• InChIKey: SCPDGPKQQKKMSL-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 10.665882
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5121819
• LogD (pH = 7.4): 2.190135
• Log P: 2.2224398
• Molar Refractivity: 61.8332 cm^3
• Polarizability: 22.416622 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%