[(1E)-4-[4-fluoro(2H4)phenoxy]-3-oxobut-1-en-1-yl](methoxy)methylamine

• ChemBase ID: 169201
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: c1c(ccc(c1)OCC(=O)/C=C/N(C)OC)F
• Canonical SMILES: CON(/C=C/C(=O)COc1ccc(cc1)F)C
• InChI: InChI=1S/C12H14FNO3/c1-14(16-2)8-7-11(15)9-17-12-5-3-10(13)4-6-12/h3-8H,9H2,1-2H3/b8-7+
• InChIKey: LLUFOXYJKAAINV-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1E)-4-[4-fluoro(^2H₄)phenoxy]-3-oxobut-1-en-1-yl](methoxy)methylamine
• IUPAC Traditional name: [(1E)-4-[4-fluoro(^2H₄)phenoxy]-3-oxobut-1-en-1-yl](methoxy)methylamine
• Synonyms: 2-(4-Fluorophenoxy-d4)-N-methoxy-N-methyl-1-butene

Database IDs

• PubChem SID: 162263333
• PubChem CID: 71316861

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7232555
• LogD (pH = 7.4): 1.723278
• Log P: 1.7232783
• Molar Refractivity: 61.6777 cm^3
• Polarizability: 23.456774 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Red Oil

DETAILS

Toronto Research Chemicals - F595552

Impurity in the preparation of labelled Lipoxin analogs.