2-(naphthalen-2-yloxy)-1-(piperazin-1-yl)ethan-1-one; trifluoroacetic acid

• ChemBase ID: 14438
• Molecular Formular: C18H19F3N2O4
• Molecular Mass: 384.3496696
• Monoisotopic Mass: 384.12969176
• SMILES: c12c(ccc(c1)OCC(=O)N1CCNCC1)cccc2.O=C(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(N1CCNCC1)COc1ccc2c(c1)cccc2
• InChI: InChI=1S/C16H18N2O2.C2HF3O2/c19-16(18-9-7-17-8-10-18)12-20-15-6-5-13-3-1-2-4-14(13)11-15;3-2(4,5)1(6)7/h1-6,11,17H,7-10,12H2;(H,6,7)
• InChIKey: KNYVVQVDSBFQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yloxy)-1-(piperazin-1-yl)ethan-1-one; trifluoroacetic acid
• IUPAC Traditional name: 2-(naphthalen-2-yloxy)-1-(piperazin-1-yl)ethanone; trifluoroacetic acid
• Synonyms: 2-(Naphthalen-2-yloxy)-1-piperazin-1-yl-ethanone trifluoroacetate

Database IDs

• MDL Number: MFCD06801128
• PubChem SID: 160977745
• PubChem CID: 24792335

CALCULATED PROPERTIES

• Acid pKa: 16.563234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88727105
• LogD (pH = 7.4): 0.82676256
• Log P: 1.3875158
• Molar Refractivity: 77.427 cm^3
• Polarizability: 31.583744 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false