1-(2,6-dimethoxybenzoyl)piperazine; trifluoroacetic acid

• ChemBase ID: 11322
• Molecular Formular: C15H19F3N2O5
• Molecular Mass: 364.3169696
• Monoisotopic Mass: 364.12460638
• SMILES: C(=O)(c1c(OC)cccc1OC)N1CCNCC1.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.COc1cccc(c1C(=O)N1CCNCC1)OC
• InChI: InChI=1S/C13H18N2O3.C2HF3O2/c1-17-10-4-3-5-11(18-2)12(10)13(16)15-8-6-14-7-9-15;3-2(4,5)1(6)7/h3-5,14H,6-9H2,1-2H3;(H,6,7)
• InChIKey: ALIQIGVSALQHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethoxybenzoyl)piperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-(2,6-dimethoxybenzoyl)piperazine; trifluoroacetic acid
• Synonyms: (2,6-Dimethoxy-phenyl)-piperazin-1-yl-methanone trifluoroacetate

Database IDs

• MDL Number: MFCD06800599
• PubChem SID: 160974629
• PubChem CID: 45074755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8540422
• LogD (pH = 7.4): -0.1401523
• Log P: 0.41996735
• Molar Refractivity: 68.6116 cm^3
• Polarizability: 26.37697 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false