[1-(3,4-difluorophenyl)ethylidene](ethoxy)amine

• ChemBase ID: 95340
• Molecular Formular: C10H11F2NO
• Molecular Mass: 199.1972464
• Monoisotopic Mass: 199.08087042
• SMILES: N(=C(\c1ccc(c(c1)F)F)/C)/OCC
• Canonical SMILES: CCO/N=C(/c1ccc(c(c1)F)F)\C
• InChI: InChI=1S/C10H11F2NO/c1-3-14-13-7(2)8-4-5-9(11)10(12)6-8/h4-6H,3H2,1-2H3
• InChIKey: RSRSXQRNRHQKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3,4-difluorophenyl)ethylidene](ethoxy)amine
• IUPAC Traditional name: [1-(3,4-difluorophenyl)ethylidene](ethoxy)amine
• Synonyms: 1-(3,4-difluorophenyl)ethan-1-one O1-ethyloxime

Database IDs

• MDL Number: MFCD00117556
• PubChem SID: 162081990
• PubChem CID: 9582262

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5604072
• LogD (pH = 7.4): 2.560544
• Log P: 2.5605457
• Molar Refractivity: 49.9462 cm^3
• Polarizability: 18.50455 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true