1-(2-methoxybenzoyl)piperazine; trifluoroacetic acid

• ChemBase ID: 11593
• Molecular Formular: C14H17F3N2O4
• Molecular Mass: 334.2909896
• Monoisotopic Mass: 334.11404169
• SMILES: c1ccc(c(c1)C(=O)N1CCNCC1)OC.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.COc1ccccc1C(=O)N1CCNCC1
• InChI: InChI=1S/C12H16N2O2.C2HF3O2/c1-16-11-5-3-2-4-10(11)12(15)14-8-6-13-7-9-14;3-2(4,5)1(6)7/h2-5,13H,6-9H2,1H3;(H,6,7)
• InChIKey: CTCZGYSJAXMWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxybenzoyl)piperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-(2-methoxybenzoyl)piperazine; trifluoroacetic acid
• Synonyms: (2-Methoxy-phenyl)-piperazin-1-yl-methanone trifluoroacetate; 1-(2-Methoxybenzoyl)piperazine trifluoroacetate

Database IDs

• MDL Number: MFCD06800954
• PubChem SID: 160974900
• PubChem CID: 45074774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6963718
• LogD (pH = 7.4): 0.017518232
• Log P: 0.5776386
• Molar Refractivity: 62.1484 cm^3
• Polarizability: 23.843956 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C14H17F3N2O4

DETAILS

Sigma Aldrich - CBR00724

Other Notes
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Legal Information
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