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

• ChemBase ID: 93596
• Molecular Formular: C6H6F7IO
• Molecular Mass: 354.0045324
• Monoisotopic Mass: 353.93516035
• SMILES: FC(C(F)(F)F)(CC(CO)I)C(F)(F)F
• Canonical SMILES: OCC(CC(C(F)(F)F)(C(F)(F)F)F)I
• InChI: InChI=1S/C6H6F7IO/c7-4(5(8,9)10,6(11,12)13)1-3(14)2-15/h3,15H,1-2H2
• InChIKey: VCOYOPKEJYAJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethyl)pentan-1-ol
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-2-iodo-4-(trifluoromethyl)pentan-1-ol
• Synonyms: 2-Iodo-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentan-1-ol

Database IDs

• CAS Number: 114810-56-9
• MDL Number: MFCD04039189
• PubChem SID: 162080281
• PubChem CID: 2782601

CALCULATED PROPERTIES

• Acid pKa: 14.612538
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7943988
• LogD (pH = 7.4): 2.7943988
• Log P: 2.7943988
• Molar Refractivity: 45.5588 cm^3
• Polarizability: 17.66206 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive