(3S)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one

• ChemBase ID: 808296
• Molecular Formular: C11H11F3N2O2
• Molecular Mass: 260.2124496
• Monoisotopic Mass: 260.07726226
• SMILES: C1(=O)[C@@H](NCCN1)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)[C@@H]1NCCNC1=O)(F)F
• InChI: InChI=1S/C11H11F3N2O2/c12-11(13,14)18-8-3-1-7(2-4-8)9-10(17)16-6-5-15-9/h1-4,9,15H,5-6H2,(H,16,17)/t9-/m0/s1
• InChIKey: ATODXPMVSDOZDP-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[4-(trifluoromethoxy)phenyl]piperazin-2-one
• Synonyms: (S)-3-(4-TRIFLUOROMETHOXY-PHENYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 11.972439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0213217
• LogD (pH = 7.4): 1.8625346
• Log P: 1.8978543
• Molar Refractivity: 52.9561 cm^3
• Polarizability: 21.642956 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%