2-(4-benzylpiperazin-1-yl)-3-fluorophenol

• ChemBase ID: 38325
• Molecular Formular: C17H19FN2O
• Molecular Mass: 286.3439632
• Monoisotopic Mass: 286.14814146
• SMILES: c1(c(c(ccc1)F)N1CCN(CC1)Cc1ccccc1)O
• Canonical SMILES: Oc1cccc(c1N1CCN(CC1)Cc1ccccc1)F
• InChI: InChI=1S/C17H19FN2O/c18-15-7-4-8-16(21)17(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8,21H,9-13H2
• InChIKey: YAJIVTAGOIDDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-3-fluorophenol
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-3-fluorophenol
• Synonyms: 2-(4-Benzyl-1-piperazino)-3-fluorophenol

Database IDs

• MDL Number: MFCD11974204
• PubChem SID: 161001632
• PubChem CID: 46737208

CALCULATED PROPERTIES

• Acid pKa: 9.291549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7425026
• LogD (pH = 7.4): 3.2542057
• Log P: 3.492019
• Molar Refractivity: 83.3466 cm^3
• Polarizability: 31.319729 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false