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

• ChemBase ID: 100995
• Molecular Formular: C13H19FN2O
• Molecular Mass: 238.3011632
• Monoisotopic Mass: 238.14814146
• SMILES: N1(Cc2c(F)cccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C13H19FN2O/c14-13-4-2-1-3-12(13)11-16-7-5-15(6-8-16)9-10-17/h1-4,17H,5-11H2
• InChIKey: ARELLQRYXAQYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}ethanol
• Synonyms: 2-[4-(2-fluorobenzyl)piperazino]ethan-1-ol

Database IDs

• CAS Number: 215654-93-6
• MDL Number: MFCD00661842
• PubChem SID: 162087009
• PubChem CID: 2795688

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1127001
• LogD (pH = 7.4): 0.6292031
• Log P: 1.2143621
• Molar Refractivity: 67.1595 cm^3
• Polarizability: 25.81102 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%