(E)-N-{1-[2-fluoro-6-(1H-imidazol-1-yl)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 254108
• Molecular Formular: C11H10FN3O
• Molecular Mass: 219.2150032
• Monoisotopic Mass: 219.08079018
• SMILES: c1(c(n2cncc2)cccc1F)/C(=N/O)/C
• Canonical SMILES: O/N=C(/c1c(F)cccc1n1cncc1)\C
• InChI: InChI=1S/C11H10FN3O/c1-8(14-16)11-9(12)3-2-4-10(11)15-6-5-13-7-15/h2-7,16H,1H3/b14-8+
• InChIKey: ADWASHVEDCRJHB-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[2-fluoro-6-(1H-imidazol-1-yl)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[2-fluoro-6-(imidazol-1-yl)phenyl]ethylidene}hydroxylamine
• Synonyms: 1-[2-fluoro-6-(1H-imidazol-1-yl)phenyl]ethanone oxime

Database IDs

• MDL Number: MFCD09413283
• PubChem SID: 164310018
• PubChem CID: 42941684

CALCULATED PROPERTIES

• Acid pKa: 8.256505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.029093372
• LogD (pH = 7.4): 0.56333166
• Log P: 0.5488534
• Molar Refractivity: 68.4473 cm^3
• Polarizability: 22.176634 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.322

Product Information

• Purity: 95%