1,1,1,2-tetrafluoro-2-(heptafluoropropoxy)-4-iodooctane

• ChemBase ID: 94335
• Molecular Formular: C11H12F11IO
• Molecular Mass: 496.0992852
• Monoisotopic Mass: 495.97572342
• SMILES: O(C(F)(C(F)(F)C(F)(F)F)F)C(C(F)(F)F)(CC(CCCC)I)F
• Canonical SMILES: CCCCC(CC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)I
• InChI: InChI=1S/C11H12F11IO/c1-2-3-4-6(23)5-7(12,9(15,16)17)24-11(21,22)8(13,14)10(18,19)20/h6H,2-5H2,1H3
• InChIKey: JQEZOODFYSEAMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2-tetrafluoro-2-(heptafluoropropoxy)-4-iodooctane
• IUPAC Traditional name: 1,1,1,2-tetrafluoro-2-(heptafluoropropoxy)-4-iodooctane
• Synonyms: 1,1,1,2-Tetrafluoro-2-(heptafluoropropoxy)-4-iodooctane 97%

Database IDs

• MDL Number: MFCD00155935
• PubChem SID: 162080989
• PubChem CID: 2776681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.48896
• LogD (pH = 7.4): 7.48896
• Log P: 7.48896
• Molar Refractivity: 69.1237 cm^3
• Polarizability: 26.446802 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant