4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

• ChemBase ID: 289842
• Molecular Formular: C13H18F3N3
• Molecular Mass: 273.2973296
• Monoisotopic Mass: 273.14528225
• SMILES: Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1C(F)(F)F)N
• InChI: InChI=1S/C13H18F3N3/c1-18-4-6-19(7-5-18)9-10-2-3-11(17)8-12(10)13(14,15)16/h2-3,8H,4-7,9,17H2,1H3
• InChIKey: ZMWAZMYBMAAMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
• Synonyms: 4-((4-Methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)aniline

Database IDs

• CAS Number: 694499-26-8
• MDL Number: MFCD00010635
• PubChem SID: 180675373
• PubChem CID: 46838908

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7593618
• LogD (pH = 7.4): 1.015228
• Log P: 1.8106847
• Molar Refractivity: 71.3249 cm^3
• Polarizability: 25.856256 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%