N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)acetamide

• ChemBase ID: 266798
• Molecular Formular: C9H10FN3O2
• Molecular Mass: 211.1930032
• Monoisotopic Mass: 211.0757048
• SMILES: C(=O)(C/C(=N/O)/N)Nc1ccc(F)cc1
• Canonical SMILES: O/N=C(/CC(=O)Nc1ccc(cc1)F)\N
• InChI: InChI=1S/C9H10FN3O2/c10-6-1-3-7(4-2-6)12-9(14)5-8(11)13-15/h1-4,15H,5H2,(H2,11,13)(H,12,14)
• InChIKey: VLVIIBOTKFMAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)acetamide
• IUPAC Traditional name: N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)acetamide
• Synonyms: N-(4-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)acetamide

Database IDs

• MDL Number: MFCD00116958
• PubChem SID: 164322708
• PubChem CID: 9555637

CALCULATED PROPERTIES

• Acid pKa: 9.576984
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.48398194
• LogD (pH = 7.4): 0.50213385
• Log P: 0.5055904
• Molar Refractivity: 53.2475 cm^3
• Polarizability: 19.38478 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%