N-(3-chloro-4,4,4-trifluoro-2-phenylbut-2-en-1-ylidene)hydroxylamine

• ChemBase ID: 96404
• Molecular Formular: C10H7ClF3NO
• Molecular Mass: 249.6168896
• Monoisotopic Mass: 249.01682619
• SMILES: N(=C\C(=C(/C(F)(F)F)\Cl)\c1ccccc1)/O
• Canonical SMILES: O/N=C/C(=C(\C(F)(F)F)/Cl)/c1ccccc1
• InChI: InChI=1S/C10H7ClF3NO/c11-9(10(12,13)14)8(6-15-16)7-4-2-1-3-5-7/h1-6,16H
• InChIKey: ADLJYFYSDNWAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4,4,4-trifluoro-2-phenylbut-2-en-1-ylidene)hydroxylamine
• IUPAC Traditional name: N-(3-chloro-4,4,4-trifluoro-2-phenylbut-2-en-1-ylidene)hydroxylamine
• Synonyms: 3-chloro-4,4,4-trifluoro-2-phenylbut-2-enal oxime

Database IDs

• MDL Number: MFCD09998145
• PubChem SID: 162083053
• PubChem CID: 9611309

CALCULATED PROPERTIES

• Polarizability: 20.20157 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.002171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.038356
• LogD (pH = 7.4): 2.9432883
• Log P: 3.0397239
• Molar Refractivity: 55.962 cm^3