1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(methylamino)ethan-1-one

• ChemBase ID: 124745
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: N1(C(=O)CNC)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: CNCC(=O)N1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C13H18FN3O/c1-15-10-13(18)17-8-6-16(7-9-17)12-4-2-11(14)3-5-12/h2-5,15H,6-10H2,1H3
• InChIKey: YAVHLHNXACIIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(methylamino)ethanone
• Synonyms: 1-(4-(4-fluorophenyl)piperazin-1-yl)-2-(methylamino)ethanone

Database IDs

• PubChem SID: 162219098
• PubChem CID: 24691988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1703598
• LogD (pH = 7.4): -0.61793715
• Log P: 0.8064561
• Molar Refractivity: 69.1586 cm^3
• Polarizability: 26.038643 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true