(Z)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide

• ChemBase ID: 117455
• Molecular Formular: C12H17FN4O
• Molecular Mass: 252.2879832
• Monoisotopic Mass: 252.1386394
• SMILES: N1(c2ccc(cc2)F)CCN(C/C(=N/O)/N)CC1
• Canonical SMILES: O/N=C(/CN1CCN(CC1)c1ccc(cc1)F)\N
• InChI: InChI=1S/C12H17FN4O/c13-10-1-3-11(4-2-10)17-7-5-16(6-8-17)9-12(14)15-18/h1-4,18H,5-9H2,(H2,14,15)
• InChIKey: FLHGCMFAGGUIDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide
• IUPAC Traditional name: (Z)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxyethenimidamide
• Synonyms: (1Z)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N'-hydroxyethanimidamide

Database IDs

• MDL Number: MFCD09936874
• PubChem SID: 162102260
• PubChem CID: 24698074

CALCULATED PROPERTIES

• Acid pKa: 10.728295
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1703055
• LogD (pH = 7.4): 0.4624324
• Log P: 0.8087983
• Molar Refractivity: 68.6037 cm^3
• Polarizability: 25.561245 Å^3
• Polar Surface Area: 65.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.886

Product Information

• Purity: 95+%