2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 95214
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: N1(Cc2cc(ccc2)F)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C13H19FN2O/c14-13-3-1-2-12(10-13)11-16-6-4-15(5-7-16)8-9-17/h1-3,10,17H,4-9,11H2
• InChIKey: FUOJLPURVUSPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}ethanol
• Synonyms: 2-[4-(3-Fluorobenzyl)piperazino]ethan-1-ol; 4-(3-Fluorobenzyl)-1-(2-hydroxyethyl)piperazine 97%; 2-[4-(3-fluorobenzyl)piperazino]ethan-1-ol

Database IDs

• CAS Number: 215654-92-5
• MDL Number: MFCD00661841
• PubChem SID: 162081864
• PubChem CID: 735735

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2209882
• LogD (pH = 7.4): 0.53934026
• Log P: 1.2143621
• Molar Refractivity: 67.1595 cm^3
• Polarizability: 25.811152 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%