(E)-N-{1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene}hydroxylamine

• ChemBase ID: 172951
• Molecular Formular: C13H17F2NO2
• Molecular Mass: 257.2763864
• Monoisotopic Mass: 257.12273523
• SMILES: c1cc(ccc1/C(=N/O)/CCCCOC)C(F)F
• Canonical SMILES: COCCCC/C(=N\O)/c1ccc(cc1)C(F)F
• InChI: InChI=1S/C13H17F2NO2/c1-18-9-3-2-4-12(16-17)10-5-7-11(8-6-10)13(14)15/h5-8,13,17H,2-4,9H2,1H3/b16-12+
• InChIKey: PDTZAYCAXLZIHL-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-{1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene}hydroxylamine
• IUPAC Traditional name: (E)-N-{1-[4-(difluoromethyl)phenyl]-5-methoxypentylidene}hydroxylamine
• Synonyms: 5-Methoxy-1-[4-(difluoromethyl)phenyl]-1-pentanone Oxime

Database IDs

• PubChem SID: 164228861
• PubChem CID: 71750079

CALCULATED PROPERTIES

• Acid pKa: 8.15644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.724476
• LogD (pH = 7.4): 2.6557841
• Log P: 2.7255821
• Molar Refractivity: 65.8753 cm^3
• Polarizability: 24.771873 Å^3
• Polar Surface Area: 41.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate

DETAILS

Toronto Research Chemicals - M262550

Defluoro Fluvoxamine intermediate.