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

• ChemBase ID: 99241
• Molecular Formular: C7H4F11IO
• Molecular Mass: 439.9929652
• Monoisotopic Mass: 439.91312317
• SMILES: O(C(F)(C(F)(F)C(F)(F)F)F)C(F)(C(F)(F)F)CCI
• Canonical SMILES: ICCC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7H4F11IO/c8-3(1-2-19,5(11,12)13)20-7(17,18)4(9,10)6(14,15)16/h1-2H2
• InChIKey: HJDWQDVEEKHDLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00155933
• PubChem SID: 162085527
• PubChem CID: 2776680

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.764503
• LogD (pH = 7.4): 5.764503
• Log P: 5.764503
• Molar Refractivity: 50.9297 cm^3
• Polarizability: 19.857136 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant