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

• ChemBase ID: 99242
• Molecular Formular: C8H6F11IO
• Molecular Mass: 454.0195452
• Monoisotopic Mass: 453.92877323
• SMILES: O(C(F)(C(F)(F)C(F)(F)F)F)C(C(F)(F)F)(CC(C)I)F
• Canonical SMILES: CC(CC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)I
• InChI: InChI=1S/C8H6F11IO/c1-3(20)2-4(9,6(12,13)14)21-8(18,19)5(10,11)7(15,16)17/h3H,2H2,1H3
• InChIKey: BQEKWBVYUIERMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155936
• PubChem SID: 162085528
• PubChem CID: 2776682

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0773
• LogD (pH = 7.4): 6.0773
• Log P: 6.0773
• Molar Refractivity: 55.3977 cm^3
• Polarizability: 21.483479 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant