3-fluoro-4-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 41909
• Molecular Formular: C11H16FN3
• Molecular Mass: 209.2632432
• Monoisotopic Mass: 209.13282575
• SMILES: N1(c2c(cc(cc2)N)F)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1F)N
• InChI: InChI=1S/C11H16FN3/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12/h2-3,8H,4-7,13H2,1H3
• InChIKey: GOPUCAPKOUZKPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 3-fluoro-4-(4-methylpiperazin-1-yl)aniline
• Synonyms: 3-Fluoro-4-(4-methylpiperazino)aniline; 3-Fluoro-4-(4-methylpiperazin-1-yl)aniline

Database IDs

• CAS Number: 221198-99-8
• MDL Number: MFCD05663793
• PubChem SID: 162046672
• PubChem CID: 2783055

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6248793
• LogD (pH = 7.4): 0.98108655
• Log P: 1.2421852
• Molar Refractivity: 61.4535 cm^3
• Polarizability: 22.269981 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%