1,1,2,2,4,4,4-heptafluoro-3-(iodomethyl)-1-(1,2,2,2-tetrafluoroethoxy)butane

• ChemBase ID: 98589
• Molecular Formular: C7H4F11IO
• Molecular Mass: 439.9929652
• Monoisotopic Mass: 439.91312317
• SMILES: O(C(C(F)(F)F)F)C(F)(F)C(C(CI)C(F)(F)F)(F)F
• Canonical SMILES: ICC(C(C(OC(C(F)(F)F)F)(F)F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H4F11IO/c8-3(6(14,15)16)20-7(17,18)4(9,10)2(1-19)5(11,12)13/h2-3H,1H2
• InChIKey: GXDRJQCAQULYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,4,4,4-heptafluoro-3-(iodomethyl)-1-(1,2,2,2-tetrafluoroethoxy)butane
• IUPAC Traditional name: 1,1,2,2,4,4,4-heptafluoro-3-(iodomethyl)-1-(1,2,2,2-tetrafluoroethoxy)butane
• Synonyms: 1,1,2,2,4,4,4-Heptafluoro-3-(iodomethyl)-1-(1,2,2,2-tetrafluoroethoxy)butane; 1,1,2,2,4,4,4-Heptafluoro-3-(iodomethyl)but-1-yl 1H-tetrafluoroethyl ether

Database IDs

• CAS Number: 25080-20-0
• MDL Number: MFCD09839144
• PubChem SID: 162084990
• PubChem CID: 45933687

CALCULATED PROPERTIES

• Acid pKa: 18.864973
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.118065
• LogD (pH = 7.4): 5.118065
• Log P: 5.118065
• Molar Refractivity: 50.9277 cm^3
• Polarizability: 19.854757 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant