1-[(2,3-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid

• ChemBase ID: 12694
• Molecular Formular: C15H21F3N2O4
• Molecular Mass: 350.3334496
• Monoisotopic Mass: 350.14534182
• SMILES: c1c(CN2CCNCC2)c(c(cc1)OC)OC.O=C(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.COc1c(cccc1OC)CN1CCNCC1
• InChI: InChI=1S/C13H20N2O2.C2HF3O2/c1-16-12-5-3-4-11(13(12)17-2)10-15-8-6-14-7-9-15;3-2(4,5)1(6)7/h3-5,14H,6-10H2,1-2H3;(H,6,7)
• InChIKey: PFRGPSCPKSWUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,3-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-[(2,3-dimethoxyphenyl)methyl]piperazine; trifluoroacetic acid
• Synonyms: 1-(2,3-Dimethoxy-benzyl)-piperazine trifluoroacetate

Database IDs

• MDL Number: MFCD06800586
• PubChem SID: 160976001
• PubChem CID: 45074808

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0663517
• LogD (pH = 7.4): -0.7490092
• Log P: 1.0633717
• Molar Refractivity: 68.2825 cm^3
• Polarizability: 26.89335 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false