4-[4-(4-fluorophenyl)piperazin-1-yl]aniline

• ChemBase ID: 39650
• Molecular Formular: C16H18FN3
• Molecular Mass: 271.3326232
• Monoisotopic Mass: 271.14847581
• SMILES: N1(c2ccc(cc2)F)CCN(c2ccc(N)cc2)CC1
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3/c17-13-1-5-15(6-2-13)19-9-11-20(12-10-19)16-7-3-14(18)4-8-16/h1-8H,9-12,18H2
• InChIKey: FQOITVYFRAXELU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-fluorophenyl)piperazin-1-yl]aniline
• IUPAC Traditional name: 4-[4-(4-fluorophenyl)piperazin-1-yl]aniline
• Synonyms: 4-[4-(4-Fluorophenyl)piperazino]aniline

Database IDs

• MDL Number: MFCD00173036
• PubChem SID: 161002957
• PubChem CID: 1480302

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6026375
• LogD (pH = 7.4): 3.120289
• Log P: 3.1333055
• Molar Refractivity: 81.952 cm^3
• Polarizability: 29.627508 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179 °C; 177-179°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%