1-(2-fluoro-4-methanesulfonylphenyl)-3-methylpiperazine

• ChemBase ID: 22103
• Molecular Formular: C12H17FN2O2S
• Molecular Mass: 272.3389832
• Monoisotopic Mass: 272.09947701
• SMILES: c1c(ccc(c1F)N1CC(NCC1)C)S(=O)(=O)C
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1F)S(=O)(=O)C
• InChI: InChI=1S/C12H17FN2O2S/c1-9-8-15(6-5-14-9)12-4-3-10(7-11(12)13)18(2,16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
• InChIKey: GIUNKEHKYNKZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-methanesulfonylphenyl)-3-methylpiperazine
• IUPAC Traditional name: 1-(2-fluoro-4-methanesulfonylphenyl)-3-methylpiperazine
• Synonyms: 1-[2-Fluoro-4-(methylsulfonyl)phenyl]-3-methylpiperazine; 1-[2-Fluoro-4-(methylsulphonyl)phenyl]-3-methylpiperazine

Database IDs

• MDL Number: MFCD08692476
• PubChem SID: 160985410
• PubChem CID: 44717453

CALCULATED PROPERTIES

• Acid pKa: 19.730051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9442011
• LogD (pH = 7.4): -0.3181457
• Log P: 0.9449468
• Molar Refractivity: 69.8808 cm^3
• Polarizability: 27.157158 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-92°C

Safety Information

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