4-(4-benzylpiperazin-1-yl)-3-fluoroaniline

• ChemBase ID: 47848
• Molecular Formular: C17H20FN3
• Molecular Mass: 285.3592032
• Monoisotopic Mass: 285.16412588
• SMILES: N1(c2c(cc(cc2)N)F)CCN(Cc2ccccc2)CC1
• Canonical SMILES: Nc1ccc(c(c1)F)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H20FN3/c18-16-12-15(19)6-7-17(16)21-10-8-20(9-11-21)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,19H2
• InChIKey: AAKKGBMELYMFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-3-fluoroaniline
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-3-fluoroaniline
• Synonyms: 4-(4-Benzyl-1-piperazinyl)-3-fluorophenylamine

Database IDs

• MDL Number: MFCD08699565
• PubChem SID: 162052611
• PubChem CID: 17609719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8007676
• LogD (pH = 7.4): 2.5357766
• Log P: 2.9666584
• Molar Refractivity: 86.0661 cm^3
• Polarizability: 31.855669 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false