2-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol

• ChemBase ID: 22036
• Molecular Formular: C13H19FN2O3S
• Molecular Mass: 302.3649632
• Monoisotopic Mass: 302.1100417
• SMILES: c1(ccc(c(c1)F)N1CCN(CC1)CCO)S(=O)(=O)C
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C13H19FN2O3S/c1-20(18,19)11-2-3-13(12(14)10-11)16-6-4-15(5-7-16)8-9-17/h2-3,10,17H,4-9H2,1H3
• InChIKey: KISDPIUPCCXXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(2-fluoro-4-methanesulfonylphenyl)piperazin-1-yl]ethanol
• Synonyms: 2-[4-[2-Fluoro-4-(methylsulfonyl)phenyl]-piperazin-1-yl]ethanol; 2-{4-[2-Fluoro-4-(methylsulphonyl)phenyl]piperazin-1-yl}ethanol; 1-[2-Fluoro-4-(methylsulphonyl)phenyl]-4-(2-hydroxyethyl)piperazine

Database IDs

• MDL Number: MFCD03849563
• PubChem SID: 160985343
• PubChem CID: 4694707

CALCULATED PROPERTIES

• Acid pKa: 15.593065
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.038441464
• LogD (pH = 7.4): 0.21686335
• Log P: 0.22131772
• Molar Refractivity: 77.049 cm^3
• Polarizability: 29.652021 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false