1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethan-1-one

• ChemBase ID: 58030
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: N1(c2c(cc(C(=O)C)cc2)F)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C13H17FN2O/c1-10(17)11-3-4-13(12(14)9-11)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3
• InChIKey: BBYNFAWFUDRNLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanone
• Synonyms: 1-[3-Fluoro-4-(4-methylpiperazin-1-yl)phenyl]-ethanone

Database IDs

• MDL Number: MFCD02131119
• PubChem SID: 162062793
• PubChem CID: 728756

CALCULATED PROPERTIES

• Acid pKa: 16.33573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6945191
• LogD (pH = 7.4): 1.5890114
• Log P: 1.6287587
• Molar Refractivity: 67.1559 cm^3
• Polarizability: 24.869047 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false