N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-iodoacetamide

• ChemBase ID: 140997
• Molecular Formular: C13H9F17INO
• Molecular Mass: 645.0939844
• Monoisotopic Mass: 644.94574165
• SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CNC(=O)CI
• Canonical SMILES: ICC(=O)NCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C13H9F17INO/c14-6(15,2-1-3-32-5(33)4-31)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-4H2,(H,32,33)
• InChIKey: MFTQISGNRWTJNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-iodoacetamide
• IUPAC Traditional name: N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)-2-iodoacetamide
• Synonyms: N-[(3-Perfluorooctyl)propyl]iodoacetamide; N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoroundecyl)iodoacetamide; N-[(3-全氟辛基)丙基]碘乙酰胺; N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-十七氟十一烷基)碘乙酰胺

Database IDs

• CAS Number: 852527-48-1
• MDL Number: MFCD09265203
• PubChem SID: 24879285; 162235233
• PubChem CID: 11181288

CALCULATED PROPERTIES

• Acid pKa: 8.950795
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.3470287
• LogD (pH = 7.4): 6.336507
• Log P: 6.3471646
• Molar Refractivity: 80.1929 cm^3
• Polarizability: 31.03598 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C13H9F17INO

DETAILS

Sigma Aldrich - 55266

Packaging
5, 25 mg in glass bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.