2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-octylpropanamide

• ChemBase ID: 99345
• Molecular Formular: C17H18F17NO3
• Molecular Mass: 607.3025744
• Monoisotopic Mass: 607.10152318
• SMILES: O(C(C(C(F)(F)F)(F)F)(F)F)C(C(F)(F)F)(C(OC(C(F)(F)F)(C(=O)NCCCCCCCC)F)(F)F)F
• Canonical SMILES: CCCCCCCCNC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F
• InChI: InChI=1S/C17H18F17NO3/c1-2-3-4-5-6-7-8-35-9(36)10(18,13(22,23)24)37-17(33,34)12(21,15(28,29)30)38-16(31,32)11(19,20)14(25,26)27/h2-8H2,1H3,(H,35,36)
• InChIKey: GVNXTSFNUSLHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-octylpropanamide
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]-N-octylpropanamide
• Synonyms: N-Octyl-2,3,3,3-tetrafluoro-2-[1,1,2,3,3,3-hexafluoro-2-(heptafluoropropoxy)propoxy]propanamide; N-(Oct-1-yl)-perfluoro-2,5-dimethyl-3,6-dioxanonanamide

Database IDs

• PubChem SID: 162105315
• PubChem CID: 51342042

CALCULATED PROPERTIES

• Acid pKa: 2.4515536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.96194
• LogD (pH = 7.4): 7.958973
• Log P: 8.901879
• Molar Refractivity: 90.949 cm^3
• Polarizability: 33.763588 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant