3-{[2-(3,5-difluorophenyl)phenyl]methyl}-1-methylpiperazin-2-one

• ChemBase ID: 61985
• Molecular Formular: C18H18F2N2O
• Molecular Mass: 316.3451264
• Monoisotopic Mass: 316.13871965
• SMILES: C1(=O)N(CCNC1Cc1c(c2cc(cc(c2)F)F)cccc1)C
• Canonical SMILES: Fc1cc(F)cc(c1)c1ccccc1CC1NCCN(C1=O)C
• InChI: InChI=1S/C18H18F2N2O/c1-22-7-6-21-17(18(22)23)10-12-4-2-3-5-16(12)13-8-14(19)11-15(20)9-13/h2-5,8-9,11,17,21H,6-7,10H2,1H3
• InChIKey: PFLMUBOMMJQMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3,5-difluorophenyl)phenyl]methyl}-1-methylpiperazin-2-one
• IUPAC Traditional name: 3-{[2-(3,5-difluorophenyl)phenyl]methyl}-1-methylpiperazin-2-one
• Synonyms: 3-(3',5'-Difluoro-biphenyl-2-ylmethyl)-1-methyl-piperazin-2-one

Database IDs

• MDL Number: MFCD21605767
• PubChem SID: 162027724
• PubChem CID: 71298533

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4242507
• LogD (pH = 7.4): 2.7716455
• Log P: 2.9117093
• Molar Refractivity: 85.1065 cm^3
• Polarizability: 33.62682 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false