4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]aniline

• ChemBase ID: 49190
• Molecular Formular: C12H18FN3
• Molecular Mass: 223.2898232
• Monoisotopic Mass: 223.14847581
• SMILES: c1(CN2CCN(CC2)C)c(ccc(c1)F)N
• Canonical SMILES: CN1CCN(CC1)Cc1cc(F)ccc1N
• InChI: InChI=1S/C12H18FN3/c1-15-4-6-16(7-5-15)9-10-8-11(13)2-3-12(10)14/h2-3,8H,4-7,9,14H2,1H3
• InChIKey: GPYNKPRVIIMGJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]aniline
• IUPAC Traditional name: 4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]aniline
• Synonyms: 4-Fluoro-2-[(4-methyl-1-piperazinyl)methyl]aniline

Database IDs

• MDL Number: MFCD12171376
• PubChem SID: 162053953
• PubChem CID: 43443697

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4901268
• LogD (pH = 7.4): 0.28273746
• Log P: 1.0755382
• Molar Refractivity: 65.5676 cm^3
• Polarizability: 24.487766 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false