N-[2-bromo-1-(4-fluorophenyl)ethylidene]hydroxylamine

• ChemBase ID: 95954
• Molecular Formular: C8H7BrFNO
• Molecular Mass: 232.0496832
• Monoisotopic Mass: 230.96950407
• SMILES: N(=C(\c1ccc(cc1)F)/CBr)/O
• Canonical SMILES: BrC/C(=N\O)/c1ccc(cc1)F
• InChI: InChI=1S/C8H7BrFNO/c9-5-8(11-12)6-1-3-7(10)4-2-6/h1-4,12H,5H2
• InChIKey: UGORWQMWPIUIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-bromo-1-(4-fluorophenyl)ethylidene]hydroxylamine
• IUPAC Traditional name: N-[2-bromo-1-(4-fluorophenyl)ethylidene]hydroxylamine
• Synonyms: 2-bromo-1-(4-fluorophenyl)-1-ethanone oxime 97%

Database IDs

• CAS Number: 334709-76-1
• MDL Number: MFCD03407329
• PubChem SID: 162082603
• PubChem CID: 6375468

CALCULATED PROPERTIES

• Acid pKa: 6.3620176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.350238
• LogD (pH = 7.4): 1.3493357
• Log P: 2.405914
• Molar Refractivity: 48.2356 cm^3
• Polarizability: 17.986418 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true