N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide

• ChemBase ID: 94386
• Molecular Formular: C8H8F7NO
• Molecular Mass: 267.1440424
• Monoisotopic Mass: 267.04941142
• SMILES: N(CC(F)(C(F)(F)C(F)(F)F)F)C(=O)C(=C)C
• Canonical SMILES: O=C(C(=C)C)NCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H8F7NO/c1-4(2)5(17)16-3-6(9,10)7(11,12)8(13,14)15/h1,3H2,2H3,(H,16,17)
• InChIKey: MIKFERZOWUQQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide
• IUPAC Traditional name: N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylprop-2-enamide
• Synonyms: N-(1H,1H-Heptafluorobutyl)methacrylamide

Database IDs

• MDL Number: MFCD00080520
• PubChem SID: 162081040
• PubChem CID: 2774888

CALCULATED PROPERTIES

• Acid pKa: 9.687863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7015007
• LogD (pH = 7.4): 2.6996317
• Log P: 2.701613
• Molar Refractivity: 43.1535 cm^3
• Polarizability: 15.860926 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant