1-[(2,4,5-trimethoxyphenyl)methyl]piperazine; trifluoroacetic acid

• ChemBase ID: 11145
• Molecular Formular: C16H23F3N2O5
• Molecular Mass: 380.3594296
• Monoisotopic Mass: 380.15590651
• SMILES: c1(cc(c(cc1OC)OC)OC)CN1CCNCC1.O=C(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.COc1cc(OC)c(cc1CN1CCNCC1)OC
• InChI: InChI=1S/C14H22N2O3.C2HF3O2/c1-17-12-9-14(19-3)13(18-2)8-11(12)10-16-6-4-15-5-7-16;3-2(4,5)1(6)7/h8-9,15H,4-7,10H2,1-3H3;(H,6,7)
• InChIKey: UKRMUCSCKLHBMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4,5-trimethoxyphenyl)methyl]piperazine; trifluoroacetic acid
• IUPAC Traditional name: 1-[(2,4,5-trimethoxyphenyl)methyl]piperazine; trifluoroacetic acid
• Synonyms: 1-(2,4,5-Trimethoxybenzyl)piperazine trifluoroacetate

Database IDs

• MDL Number: MFCD02052094
• PubChem SID: 160974452
• PubChem CID: 2874340

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2158144
• LogD (pH = 7.4): -0.90142834
• Log P: 0.90570045
• Molar Refractivity: 74.7457 cm^3
• Polarizability: 29.40957 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false