(E)-N-{1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 263122
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: C(COc1ccc(/C(=N/O)/C)cc1)(F)(F)F
• Canonical SMILES: O/N=C(/c1ccc(cc1)OCC(F)(F)F)\C
• InChI: InChI=1S/C10H10F3NO2/c1-7(14-15)8-2-4-9(5-3-8)16-6-10(11,12)13/h2-5,15H,6H2,1H3/b14-7+
• InChIKey: CZIHLFVRBJNLMU-VGOFMYFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine
• Synonyms: N-{1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine

Database IDs

• MDL Number: MFCD11522725
• PubChem SID: 164319032
• PubChem CID: 43185553

CALCULATED PROPERTIES

• Acid pKa: 8.054546
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3365157
• LogD (pH = 7.4): 2.251253
• Log P: 2.337798
• Molar Refractivity: 52.1958 cm^3
• Polarizability: 19.188889 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 3.103

Product Information

• Purity: 95%