(Z)-N-{1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine

• ChemBase ID: 256659
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(COc1c(cc(/C(=N\O)/C)cc1)OC)(F)(F)F
• Canonical SMILES: O/N=C(\c1ccc(c(c1)OC)OCC(F)(F)F)/C
• InChI: InChI=1S/C11H12F3NO3/c1-7(15-16)8-3-4-9(10(5-8)17-2)18-6-11(12,13)14/h3-5,16H,6H2,1-2H3/b15-7-
• InChIKey: IWOCXHLWPPMDCS-CHHVJCJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-{1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine
• IUPAC Traditional name: (Z)-N-{1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethylidene}hydroxylamine
• Synonyms: (1Z)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethanone oxime

Database IDs

• MDL Number: MFCD09934649
• PubChem SID: 164312569
• PubChem CID: 28183899

CALCULATED PROPERTIES

• Acid pKa: 7.813788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1780035
• LogD (pH = 7.4): 2.039171
• Log P: 2.180127
• Molar Refractivity: 58.659 cm^3
• Polarizability: 21.755184 Å^3
• Polar Surface Area: 51.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.289

Product Information

• Purity: 95%