(E)-N-{[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 254013
• Molecular Formular: C10H8FN3O
• Molecular Mass: 205.1884232
• Monoisotopic Mass: 205.06514011
• SMILES: n1(c2c(cc(/C=N/O)cc2)F)cncc1
• Canonical SMILES: O/N=C/c1ccc(c(c1)F)n1ccnc1
• InChI: InChI=1S/C10H8FN3O/c11-9-5-8(6-13-15)1-2-10(9)14-4-3-12-7-14/h1-7,15H/b13-6+
• InChIKey: VYGDSWUOSFKTKA-AWNIVKPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{[3-fluoro-4-(1H-imidazol-1-yl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{[3-fluoro-4-(imidazol-1-yl)phenyl]methylidene}hydroxylamine
• Synonyms: 3-fluoro-4-(1H-imidazol-1-yl)benzaldehyde oxime

Database IDs

• MDL Number: MFCD09403767
• PubChem SID: 164309923
• PubChem CID: 42940864

CALCULATED PROPERTIES

• Acid pKa: 8.950991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.403549
• LogD (pH = 7.4): 0.9867491
• Log P: 1.0372
• Molar Refractivity: 64.6285 cm^3
• Polarizability: 20.344114 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.874

Product Information

• Purity: 95%