(E)-4-fluoro-N'-hydroxy-3-methylbenzene-1-carboximidamide

• ChemBase ID: 261962
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: C(=N\O)(\c1cc(c(cc1)F)C)/N
• Canonical SMILES: O/N=C(\c1ccc(c(c1)C)F)/N
• InChI: InChI=1S/C8H9FN2O/c1-5-4-6(8(10)11-12)2-3-7(5)9/h2-4,12H,1H3,(H2,10,11)
• InChIKey: PHZVDPONAZQUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-4-fluoro-N'-hydroxy-3-methylbenzene-1-carboximidamide
• IUPAC Traditional name: (E)-4-fluoro-N'-hydroxy-3-methylbenzene-1-carboximidamide
• Synonyms: 4-fluoro-N'-hydroxy-3-methylbenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD00221442
• PubChem SID: 164317872
• PubChem CID: 45076004

CALCULATED PROPERTIES

• Acid pKa: 9.347675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3772466
• LogD (pH = 7.4): 1.5378964
• Log P: 1.5466559
• Molar Refractivity: 44.3378 cm^3
• Polarizability: 16.180237 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.666

Product Information

• Purity: 95%