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

• ChemBase ID: 259017
• Molecular Formular: C12H16F3N3
• Molecular Mass: 259.2707496
• Monoisotopic Mass: 259.12963219
• SMILES: c1(C(F)(F)F)cc(N2CCN(CC2)C)ccc1N
• Canonical SMILES: CN1CCN(CC1)c1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C12H16F3N3/c1-17-4-6-18(7-5-17)9-2-3-11(16)10(8-9)12(13,14)15/h2-3,8H,4-7,16H2,1H3
• InChIKey: ILGSVUPRBCGGLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09042650
• PubChem SID: 164314927
• PubChem CID: 16770363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39506277
• LogD (pH = 7.4): 1.3594036
• Log P: 1.9773318
• Molar Refractivity: 67.2108 cm^3
• Polarizability: 23.682867 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 1.677

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95%; 97%