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

• ChemBase ID: 99453
• Molecular Formular: C7H6F7NO
• Molecular Mass: 253.1174624
• Monoisotopic Mass: 253.03376136
• SMILES: N(CC(F)(F)C(F)(F)C(F)(F)F)C(=O)C=C
• Canonical SMILES: C=CC(=O)NCC(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H6F7NO/c1-2-4(16)15-3-5(8,9)6(10,11)7(12,13)14/h2H,1,3H2,(H,15,16)
• InChIKey: SQBHHHGUOQBSBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00080739
• PubChem SID: 162085718
• PubChem CID: 2774882

CALCULATED PROPERTIES

• Acid pKa: 10.808341
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3060327
• LogD (pH = 7.4): 2.3059106
• Log P: 2.3060625
• Molar Refractivity: 38.7964 cm^3
• Polarizability: 14.172307 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant