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

• ChemBase ID: 31332
• Molecular Formular: C11H16FN3
• Molecular Mass: 209.2632432
• Monoisotopic Mass: 209.13282575
• SMILES: N1(c2c(cc(cc2)F)N)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1N)F
• InChI: InChI=1S/C11H16FN3/c1-14-4-6-15(7-5-14)11-3-2-9(12)8-10(11)13/h2-3,8H,4-7,13H2,1H3
• InChIKey: MEVYGYSJGBINCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 5-fluoro-2-(4-methylpiperazin-1-yl)aniline
• Synonyms: 5-Fluoro-2-(4-methyl-piperazin-1-yl)-phenylamine; 5-fluoro-2-(4-methylpiperazin-1-yl)aniline

Database IDs

• MDL Number: MFCD04971027
• PubChem SID: 160994639
• PubChem CID: 6485406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9109247
• LogD (pH = 7.4): 0.7859634
• Log P: 1.2421852
• Molar Refractivity: 61.4535 cm^3
• Polarizability: 22.270433 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.406

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%