1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-6-iodohexane

• ChemBase ID: 100103
• Molecular Formular: C9H4F15IO
• Molecular Mass: 540.007978
• Monoisotopic Mass: 539.90673605
• SMILES: ICCC(C(C(F)(F)C(OC(F)(C(F)(F)F)C(F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: ICCC(C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H4F15IO/c10-3(11,1-2-25)4(12,13)5(14,15)9(23,24)26-6(16,7(17,18)19)8(20,21)22/h1-2H2
• InChIKey: PFUMSKSNQXXFNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-6-iodohexane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4-octafluoro-1-[(heptafluoropropan-2-yl)oxy]-6-iodohexane
• Synonyms: 6-(Heptafluoroisopropoxy)-1-iodo-1H,1H,2H,2H-octafluorohexane; 1H,1H,2H,2H-Perfluoro(8,8-dimethyl-1-iodo-7-oxaoctane)

Database IDs

• CAS Number: 25080-24-4
• PubChem SID: 162087734
• PubChem CID: 20333200

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.1657887
• LogD (pH = 7.4): 7.1657887
• Log P: 7.1657887
• Molar Refractivity: 60.2657 cm^3
• Polarizability: 23.662853 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant