2,2-diphenyl-1-(piperazin-1-yl)ethan-1-one; trifluoroacetic acid

• ChemBase ID: 11595
• Molecular Formular: C20H21F3N2O3
• Molecular Mass: 394.3875496
• Monoisotopic Mass: 394.1504272
• SMILES: C(=O)(N1CCNCC1)C(c1ccccc1)c1ccccc1.OC(=O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(C(c1ccccc1)c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C18H20N2O.C2HF3O2/c21-18(20-13-11-19-12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16;3-2(4,5)1(6)7/h1-10,17,19H,11-14H2;(H,6,7)
• InChIKey: XTLPASSNHDZTMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-1-(piperazin-1-yl)ethan-1-one; trifluoroacetic acid
• IUPAC Traditional name: 2,2-diphenyl-1-(piperazin-1-yl)ethanone; trifluoroacetic acid
• Synonyms: 2,2-Diphenyl-1-piperazin-1-yl-ethanone trifluoroacetate

Database IDs

• MDL Number: MFCD06800643
• PubChem SID: 160974902
• PubChem CID: 45074775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11741197
• LogD (pH = 7.4): 1.831458
• Log P: 2.3922656
• Molar Refractivity: 84.4061 cm^3
• Polarizability: 33.002247 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false