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

• ChemBase ID: 45343
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: N1(Cc2c(F)cccc2)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1ccccc1F
• InChI: InChI=1S/C13H19FN2O/c14-13-4-2-1-3-11(13)10-16-7-6-15-9-12(16)5-8-17/h1-4,12,15,17H,5-10H2
• InChIKey: ARVYERXWXRSNMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(2-fluorophenyl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-[1-(2-Fluorobenzyl)-2-piperazinyl]ethanol

Database IDs

• MDL Number: MFCD05666830
• PubChem SID: 162050106
• PubChem CID: 2997244

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1448004
• LogD (pH = 7.4): -0.70885074
• Log P: 0.951041
• Molar Refractivity: 66.4004 cm^3
• Polarizability: 25.811018 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.89
• LOG S: -0.69
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 4

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false