4-fluoro-N-{3-[(1E)-1-(hydroxyimino)ethyl]phenyl}benzamide

• ChemBase ID: 258123
• Molecular Formular: C15H13FN2O2
• Molecular Mass: 272.2743232
• Monoisotopic Mass: 272.09610589
• SMILES: C(=O)(Nc1cc(/C(=N/O)/C)ccc1)c1ccc(cc1)F
• Canonical SMILES: O/N=C(/c1cccc(c1)NC(=O)c1ccc(cc1)F)\C
• InChI: InChI=1S/C15H13FN2O2/c1-10(18-20)12-3-2-4-14(9-12)17-15(19)11-5-7-13(16)8-6-11/h2-9,20H,1H3,(H,17,19)/b18-10+
• InChIKey: IKLSBULITZHMND-VCHYOVAHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-{3-[(1E)-1-(hydroxyimino)ethyl]phenyl}benzamide
• IUPAC Traditional name: 4-fluoro-N-{3-[(1E)-1-(hydroxyimino)ethyl]phenyl}benzamide
• Synonyms: 4-fluoro-N-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}benzamide

Database IDs

• MDL Number: MFCD09939173
• PubChem SID: 164314033
• PubChem CID: 24700203

CALCULATED PROPERTIES

• Acid pKa: 8.162044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7739003
• LogD (pH = 7.4): 2.7059906
• Log P: 2.7749598
• Molar Refractivity: 76.0324 cm^3
• Polarizability: 27.694101 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%