(E)-N-{1-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]ethylidene}hydroxylamine

• ChemBase ID: 252545
• Molecular Formular: C10H9F2N3O
• Molecular Mass: 225.1947664
• Monoisotopic Mass: 225.07136836
• SMILES: n1(c(nc2c1cccc2)/C(=N/O)/C)C(F)F
• Canonical SMILES: O/N=C(/c1nc2c(n1C(F)F)cccc2)\C
• InChI: InChI=1S/C10H9F2N3O/c1-6(14-16)9-13-7-4-2-3-5-8(7)15(9)10(11)12/h2-5,10,16H,1H3/b14-6+
• InChIKey: ZTLFPGJLKZIUIH-MKMNVTDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[1-(difluoromethyl)-1H-1,3-benzodiazol-2-yl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[1-(difluoromethyl)-1,3-benzodiazol-2-yl]ethylidene}hydroxylamine
• Synonyms: (1E)-1-[1-(difluoromethyl)-1H-benzimidazol-2-yl]ethanone oxime

Database IDs

• MDL Number: MFCD08166737
• PubChem SID: 164308455
• PubChem CID: 16227280

CALCULATED PROPERTIES

• Acid pKa: 9.172741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3402152
• LogD (pH = 7.4): 2.3363194
• Log P: 2.3546104
• Molar Refractivity: 53.5758 cm^3
• Polarizability: 21.040485 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.23

Product Information

• Purity: 95%