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

• ChemBase ID: 25009
• Molecular Formular: C12H16F3N3
• Molecular Mass: 259.2707496
• Monoisotopic Mass: 259.12963219
• SMILES: C(c1cc(c(N2CCN(CC2)C)cc1)N)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)11-3-2-9(8-10(11)16)12(13,14)15/h2-3,8H,4-7,16H2,1H3
• InChIKey: COSZABZQSFPDEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)aniline; 2-(4-Methylpiperazin-1-yl)-5-(trifluoromethyl)-aniline

Database IDs

• CAS Number: 685853-98-9
• MDL Number: MFCD03848692
• PubChem SID: 160988316
• PubChem CID: 693288

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22766426
• LogD (pH = 7.4): 1.4847664
• Log P: 1.9773318
• Molar Refractivity: 67.2108 cm^3
• Polarizability: 23.683475 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 1.763

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%