1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethan-1-one

• ChemBase ID: 233142
• Molecular Formular: C14H19FN2O
• Molecular Mass: 250.3118632
• Monoisotopic Mass: 250.14814146
• SMILES: N1(c2c(cc(C(=O)C)cc2)F)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C14H19FN2O/c1-3-16-6-8-17(9-7-16)14-5-4-12(11(2)18)10-13(14)15/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: OEKIGSYJAZJLKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethanone
• Synonyms: 1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethanone

Database IDs

• MDL Number: MFCD04215546
• PubChem SID: 164289052
• PubChem CID: 2198408

CALCULATED PROPERTIES

• Acid pKa: 16.33573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.82721514
• LogD (pH = 7.4): 1.9176042
• Log P: 1.9855666
• Molar Refractivity: 71.9045 cm^3
• Polarizability: 26.706213 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 2.032

Product Information

• Purity: 95%