(Z)-4-(2-fluorophenoxymethyl)-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 265199
• Molecular Formular: C14H13FN2O2
• Molecular Mass: 260.2636232
• Monoisotopic Mass: 260.09610589
• SMILES: C(=N\O)(/c1ccc(COc2c(F)cccc2)cc1)\N
• Canonical SMILES: O/N=C(/c1ccc(cc1)COc1ccccc1F)\N
• InChI: InChI=1S/C14H13FN2O2/c15-12-3-1-2-4-13(12)19-9-10-5-7-11(8-6-10)14(16)17-18/h1-8,18H,9H2,(H2,16,17)
• InChIKey: YMUVXJACWTYXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-4-(2-fluorophenoxymethyl)-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: (Z)-4-(2-fluorophenoxymethyl)-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-(2-fluorophenoxymethyl)-N'-hydroxybenzene-1-carboximidamide

Database IDs

• MDL Number: MFCD09940423
• PubChem SID: 164321109
• PubChem CID: 24701347

CALCULATED PROPERTIES

• Acid pKa: 9.297056
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4802792
• LogD (pH = 7.4): 2.5918424
• Log P: 2.6000364
• Molar Refractivity: 70.3724 cm^3
• Polarizability: 26.487728 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.794

Product Information

• Purity: 95%