1-[(3-methoxyphenyl)methyl]piperazine; trifluoroacetic acid

• ChemBase ID: 144357
• Molecular Formular: C14H19F3N2O3
• Molecular Mass: 320.3074696
• Monoisotopic Mass: 320.13477714
• SMILES: COc1cccc(c1)CN1CCNCC1.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.COc1cccc(c1)CN1CCNCC1
• InChI: InChI=1S/C12H18N2O.C2HF3O2/c1-15-12-4-2-3-11(9-12)10-14-7-5-13-6-8-14;3-2(4,5)1(6)7/h2-4,9,13H,5-8,10H2,1H3;(H,6,7)
• InChIKey: JQCOHMMLLNTWDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]piperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]piperazine; trifluoroacetic acid
• Synonyms: 1-(3-Methoxybenzyl)piperazine trifluoroacetate salt

Database IDs

• MDL Number: MFCD02052151
• PubChem SID: 162238572
• PubChem CID: 2874814

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9469298
• LogD (pH = 7.4): -0.61699885
• Log P: 1.221043
• Molar Refractivity: 61.8193 cm^3
• Polarizability: 24.388504 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H19F3N2O3

DETAILS

Sigma Aldrich - CBR01076

Analysis Note
may contain up to 2.5 eq trifluoroacetate
Other Notes
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Legal Information
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