1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane

• ChemBase ID: 99330
• Molecular Formular: C6H6F7IO
• Molecular Mass: 354.0045324
• Monoisotopic Mass: 353.93516035
• SMILES: FC(C(OC(F)(F)F)(F)CC(C)I)(F)F
• Canonical SMILES: CC(CC(C(F)(F)F)(OC(F)(F)F)F)I
• InChI: InChI=1S/C6H6F7IO/c1-3(14)2-4(7,5(8,9)10)15-6(11,12)13/h3H,2H2,1H3
• InChIKey: MGSMUGDXPQAOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane
• IUPAC Traditional name: 1,1,1,2-tetrafluoro-4-iodo-2-(trifluoromethoxy)pentane
• Synonyms: 1,1,1,2-Tetrafluoro-2-trifluoromethoxy-4-iodopentane 97%

Database IDs

• MDL Number: MFCD00155971
• PubChem SID: 162085603
• PubChem CID: 2776774

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.162205
• LogD (pH = 7.4): 5.162205
• Log P: 5.162205
• Molar Refractivity: 41.3216 cm^3
• Polarizability: 17.719406 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant