3,3,4,4-tetrafluoro-1,6-diiodohexane

• ChemBase ID: 93580
• Molecular Formular: C6H8F4I2
• Molecular Mass: 409.9302728
• Monoisotopic Mass: 409.86515914
• SMILES: ICCC(F)(C(F)(CCI)F)F
• Canonical SMILES: ICCC(C(CCI)(F)F)(F)F
• InChI: InChI=1S/C6H8F4I2/c7-5(8,1-3-11)6(9,10)2-4-12/h1-4H2
• InChIKey: JFYZKVSETQEPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4-tetrafluoro-1,6-diiodohexane
• IUPAC Traditional name: 3,3,4,4-tetrafluoro-1,6-diiodohexane
• Synonyms: 3,3,4,4-Tetrafluoro-1,6-diiodohexane

Database IDs

• MDL Number: MFCD00153068
• PubChem SID: 162080265
• PubChem CID: 2782590

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.673942
• LogD (pH = 7.4): 4.673942
• Log P: 4.673942
• Molar Refractivity: 55.3596 cm^3
• Polarizability: 22.179985 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114°C

Safety Information

• Storage Warning: Irritant