(Z)-N-(2,2,2-trifluoro-1-phenylethylidene)hydroxylamine

• ChemBase ID: 814475
• Molecular Formular: C8H6F3NO
• Molecular Mass: 189.1345496
• Monoisotopic Mass: 189.04014848
• SMILES: C(=N\O)(\C(F)(F)F)/c1ccccc1
• Canonical SMILES: O/N=C(\C(F)(F)F)/c1ccccc1
• InChI: InChI=1S/C8H6F3NO/c9-8(10,11)7(12-13)6-4-2-1-3-5-6/h1-5,13H/b12-7-
• InChIKey: TUKWYJVGKNCDJJ-GHXNOFRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(2,2,2-trifluoro-1-phenylethylidene)hydroxylamine
• IUPAC Traditional name: (Z)-N-(2,2,2-trifluoro-1-phenylethylidene)hydroxylamine
• Synonyms: (Z)-2,2,2-trifluoro-1-phenylethanone oxime

Database IDs

• CAS Number: 101023-31-8

CALCULATED PROPERTIES

• Acid pKa: -2.249459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2977561
• LogD (pH = 7.4): 0.2963213
• Log P: 1.7055813
• Molar Refractivity: 41.2927 cm^3
• Polarizability: 14.83027 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%