2-[difluoro(iodo)methyl]-1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-tricosafluoro-5,8,11,14-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecane

• ChemBase ID: 100106
• Molecular Formular: C18F37IO5
• Molecular Mass: 1126.0349884
• Monoisotopic Mass: 1125.81996524
• SMILES: O(C(C(OC(C(OC(C(F)(F)OC(F)(C(F)(F)F)C(OC(C(I)(F)F)(F)C(F)(F)F)(F)F)(F)C(F)(F)F)(F)F)(F)C(F)(F)F)(F)F)(F)C(F)(F)F)C(F)(C(F)(F)C(F)(F)F)F
• Canonical SMILES: FC(C(C(OC(C(OC(C(OC(C(I)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F
• InChI: InChI=1S/C18F37IO5/c19-1(20,7(26,27)28)14(46,47)58-3(22,9(32,33)34)16(50,51)60-5(24,11(38,39)40)18(54,55)61-6(25,12(41,42)43)17(52,53)59-4(23,10(35,36)37)15(48,49)57-2(21,8(29,30)31)13(44,45)56
• InChIKey: LXFAYDYFMSGXKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[difluoro(iodo)methyl]-1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-tricosafluoro-5,8,11,14-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecane
• IUPAC Traditional name: 2-[difluoro(iodo)methyl]-1,1,1,2,4,4,5,7,7,8,10,10,11,13,13,14,16,16,17,17,18,18,18-tricosafluoro-5,8,11,14-tetrakis(trifluoromethyl)-3,6,9,12,15-pentaoxaoctadecane
• Synonyms: Perfluoro(1-iodo-2,5,8,11,14-pentamethyl-3,6,9,12,15-pentaoxaoctadecane) 95%min

Database IDs

• PubChem SID: 162105321
• PubChem CID: 45075694

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 16.2601
• LogD (pH = 7.4): 16.2601
• Log P: 16.2601
• Molar Refractivity: 114.5884 cm^3
• Polarizability: 44.95128 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant