2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)aniline

• ChemBase ID: 47666
• Molecular Formular: C18H20F3N3
• Molecular Mass: 335.3667096
• Monoisotopic Mass: 335.16093232
• SMILES: C(c1cc(c(N2CCN(Cc3ccccc3)CC2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1N1CCN(CC1)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3/c19-18(20,21)15-6-7-17(16(22)12-15)24-10-8-23(9-11-24)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,22H2
• InChIKey: JATSJQDJFUHEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-Benzyl-1-piperazinyl)-5-(trifluoromethyl)-phenylamine

Database IDs

• MDL Number: MFCD08699409
• PubChem SID: 162052429
• PubChem CID: 9909363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2258407
• LogD (pH = 7.4): 2.991337
• Log P: 3.7018049
• Molar Refractivity: 91.8234 cm^3
• Polarizability: 33.161087 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false