N-[(4-fluorophenyl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]formamide

• ChemBase ID: 256623
• Molecular Formular: C9H10FN3O2
• Molecular Mass: 211.1930032
• Monoisotopic Mass: 211.0757048
• SMILES: C(=N\O)(/C(=O)NCc1ccc(F)cc1)\N
• Canonical SMILES: O/N=C(/C(=O)NCc1ccc(cc1)F)\N
• InChI: InChI=1S/C9H10FN3O2/c10-7-3-1-6(2-4-7)5-12-9(14)8(11)13-15/h1-4,15H,5H2,(H2,11,13)(H,12,14)
• InChIKey: WSCMIQOBEDNEGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]formamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1-[(Z)-N'-hydroxycarbamimidoyl]formamide
• Synonyms: 2-amino-N-(4-fluorobenzyl)-2-(hydroxyimino)acetamide

Database IDs

• MDL Number: MFCD10686939
• PubChem SID: 164312533
• PubChem CID: 42957700

CALCULATED PROPERTIES

• Acid pKa: 9.06264
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2797349
• LogD (pH = 7.4): 0.27055794
• Log P: 0.27986076
• Molar Refractivity: 51.7525 cm^3
• Polarizability: 19.393007 Å^3
• Polar Surface Area: 87.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.887

Product Information

• Purity: 95%