4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)-2-iodopentan-1-ol

• ChemBase ID: 93582
• Molecular Formular: C8H6F11IO2
• Molecular Mass: 470.0189452
• Monoisotopic Mass: 469.92368785
• SMILES: O(C(F)(F)C(C(F)(F)F)(F)F)C(CC(CO)I)(F)C(F)(F)F
• Canonical SMILES: OCC(CC(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)I
• InChI: InChI=1S/C8H6F11IO2/c9-4(6(12,13)14,1-3(20)2-21)22-8(18,19)5(10,11)7(15,16)17/h3,21H,1-2H2
• InChIKey: KTYLJFSUYIBRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)-2-iodopentan-1-ol
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(heptafluoropropoxy)-2-iodopentan-1-ol
• Synonyms: 4,5,5,5-tetrafluoro-4-(heptafluoroprop-1-oxy)-2-Iodopentan-1-ol

Database IDs

• MDL Number: MFCD04039186
• PubChem SID: 162080267
• PubChem CID: 2782592

CALCULATED PROPERTIES

• Acid pKa: 14.608109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.9524364
• LogD (pH = 7.4): 4.9524364
• Log P: 4.9524364
• Molar Refractivity: 57.0184 cm^3
• Polarizability: 22.26614 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant