4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}aniline

• ChemBase ID: 14925
• Molecular Formular: C17H20FN3
• Molecular Mass: 285.3592032
• Monoisotopic Mass: 285.16412588
• SMILES: N1(c2ccc(cc2)N)CCN(CC1)Cc1c(cccc1)F
• Canonical SMILES: Nc1ccc(cc1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H20FN3/c18-17-4-2-1-3-14(17)13-20-9-11-21(12-10-20)16-7-5-15(19)6-8-16/h1-8H,9-13,19H2
• InChIKey: LLJIWNOWJDHUON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}aniline
• IUPAC Traditional name: 4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}aniline
• Synonyms: 4-[4-(2-Fluoro-benzyl)-piperazin-1-yl]-phenylamine

Database IDs

• MDL Number: MFCD05237203
• PubChem SID: 160978232
• PubChem CID: 973098

CALCULATED PROPERTIES

• Log P: 2.9666584
• Molar Refractivity: 86.0661 cm^3
• Polarizability: 31.85382 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.776765
• LogD (pH = 7.4): 2.684293

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false