1-[4-acetyl-3-(3,5-difluorophenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 801346
• Molecular Formular: C14H16F2N2O2
• Molecular Mass: 282.2858464
• Monoisotopic Mass: 282.1179842
• SMILES: C1(CN(CCN1C(=O)C)C(=O)C)c1cc(cc(c1)F)F
• Canonical SMILES: CC(=O)N1CCN(CC1c1cc(F)cc(c1)F)C(=O)C
• InChI: InChI=1S/C14H16F2N2O2/c1-9(19)17-3-4-18(10(2)20)14(8-17)11-5-12(15)7-13(16)6-11/h5-7,14H,3-4,8H2,1-2H3
• InChIKey: KIYSHTMZJICKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-acetyl-3-(3,5-difluorophenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-acetyl-3-(3,5-difluorophenyl)piperazin-1-yl]ethanone
• Synonyms: 1,4-DIACETYL-2-(3,5-DIFLUOROPHENYL)PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5607217
• LogD (pH = 7.4): 0.56072176
• Log P: 0.56072176
• Molar Refractivity: 69.2962 cm^3
• Polarizability: 26.209911 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%