4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethoxy)pentan-1-ol

• ChemBase ID: 93592
• Molecular Formular: C6H6F7IO2
• Molecular Mass: 370.0039324
• Monoisotopic Mass: 369.93007497
• SMILES: O(C(C(F)(F)F)(F)CC(CO)I)C(F)(F)F
• Canonical SMILES: OCC(CC(C(F)(F)F)(OC(F)(F)F)F)I
• InChI: InChI=1S/C6H6F7IO2/c7-4(5(8,9)10,1-3(14)2-15)16-6(11,12)13/h3,15H,1-2H2
• InChIKey: KPABQJYHRYTITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethoxy)pentan-1-ol
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethoxy)pentan-1-ol
• Synonyms: 4,5,5,5-Tetrafluoro-4-trifluoromethoxy-2-iodopentan-1-ol

Database IDs

• MDL Number: MFCD03424482
• PubChem SID: 162080277
• PubChem CID: 2782600

CALCULATED PROPERTIES

• Acid pKa: 14.608108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0373416
• LogD (pH = 7.4): 4.0373416
• Log P: 4.0373416
• Molar Refractivity: 42.9423 cm^3
• Polarizability: 18.500715 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant