(3R)-3-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 808413
• Molecular Formular: C11H13FN2O
• Molecular Mass: 208.2321232
• Monoisotopic Mass: 208.10119127
• SMILES: C1(=O)[C@H](NCCN1)Cc1cc(ccc1)F
• Canonical SMILES: O=C1NCCN[C@@H]1Cc1cccc(c1)F
• InChI: InChI=1S/C11H13FN2O/c12-9-3-1-2-8(6-9)7-10-11(15)14-5-4-13-10/h1-3,6,10,13H,4-5,7H2,(H,14,15)/t10-/m1/s1
• InChIKey: YECRMAQBEIWPKB-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3R)-3-[(3-fluorophenyl)methyl]piperazin-2-one
• Synonyms: (R)-3-(3-FLUORO-BENZYL)-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 1240589-11-0

CALCULATED PROPERTIES

• Acid pKa: 13.328137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3983623
• LogD (pH = 7.4): 0.80487955
• Log P: 0.8981059
• Molar Refractivity: 54.8572 cm^3
• Polarizability: 21.214252 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%