N-(4,4-dimethoxybutyl)-2,2,2-trifluoroacetamide

• ChemBase ID: 801401
• Molecular Formular: C8H14F3NO3
• Molecular Mass: 229.1968696
• Monoisotopic Mass: 229.09257797
• SMILES: C(C(=O)NCCCC(OC)OC)(F)(F)F
• Canonical SMILES: COC(CCCNC(=O)C(F)(F)F)OC
• InChI: InChI=1S/C8H14F3NO3/c1-14-6(15-2)4-3-5-12-7(13)8(9,10)11/h6H,3-5H2,1-2H3,(H,12,13)
• InChIKey: BFEIKGPVCYOETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,4-dimethoxybutyl)-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N-(4,4-dimethoxybutyl)-2,2,2-trifluoroacetamide
• Synonyms: N-(4,4-DIMETHOXYBUTYL)-2,2,2-TRIFLUOROACETAMIDE

CALCULATED PROPERTIES

• Acid pKa: 6.4135013
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8622589
• LogD (pH = 7.4): 0.2004809
• Log P: 0.90626436
• Molar Refractivity: 46.8178 cm^3
• Polarizability: 17.710827 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%