N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-dioxane-2-carboxamide

• ChemBase ID: 569592
• Molecular Formular: C13H13F4NO3
• Molecular Mass: 307.2408328
• Monoisotopic Mass: 307.08315616
• SMILES: C(c1cc(c(cc1)F)CNC(=O)C1OCCOC1)(F)(F)F
• Canonical SMILES: O=C(C1OCCOC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C13H13F4NO3/c14-10-2-1-9(13(15,16)17)5-8(10)6-18-12(19)11-7-20-3-4-21-11/h1-2,5,11H,3-4,6-7H2,(H,18,19)
• InChIKey: YRTHVVDFPUDWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1,4-dioxane-2-carboxamide
• Synonyms: N-[2-fluoro-5-(trifluoromethyl)benzyl]-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.36707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.757745
• LogD (pH = 7.4): 1.757704
• Log P: 1.7577456
• Molar Refractivity: 65.4385 cm^3
• Polarizability: 24.371532 Å^3
• Polar Surface Area: 47.56 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -2.52
• Polar Surface Area: 47.56 Å^2