3-[4-(trifluoromethyl)phenyl]piperazin-2-one

• ChemBase ID: 244100
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: C(c1ccc(C2C(=O)NCCN2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C1NCCNC1=O)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)8-3-1-7(2-4-8)9-10(17)16-6-5-15-9/h1-4,9,15H,5-6H2,(H,16,17)
• InChIKey: RKKAPCSDNLGCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]piperazin-2-one
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]piperazin-2-one
• Synonyms: 3-[4-(trifluoromethyl)phenyl]piperazin-2-one; 3-(4-TRIFLUOROMETHYL-PHENYL)-PIPERAZIN-2-ONE

Database IDs

• MDL Number: MFCD07373603
• PubChem SID: 164300010
• PubChem CID: 19610207

CALCULATED PROPERTIES

• Acid pKa: 12.112791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.45799527
• LogD (pH = 7.4): 1.3085644
• Log P: 1.3445913
• Molar Refractivity: 55.8595 cm^3
• Polarizability: 20.861973 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.643

Product Information

• Purity: 95%; 98%