4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-en-1-ol

• ChemBase ID: 93607
• Molecular Formular: C6H5F7O2
• Molecular Mass: 242.0915224
• Monoisotopic Mass: 242.01777694
• SMILES: O(C(C(F)(F)F)(F)/C=C/CO)C(F)(F)F
• Canonical SMILES: OC/C=C/C(C(F)(F)F)(OC(F)(F)F)F
• InChI: InChI=1S/C6H5F7O2/c7-4(2-1-3-14,5(8,9)10)15-6(11,12)13/h1-2,14H,3H2
• InChIKey: CZEJAYVQMKAUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-en-1-ol
• IUPAC Traditional name: 4,5,5,5-tetrafluoro-4-(trifluoromethoxy)pent-2-en-1-ol
• Synonyms: 4,5,5,5-Tetrafluoro-4-(trifluoromethoxy)pent-2-en-1-ol

Database IDs

• MDL Number: MFCD09998049
• PubChem SID: 162080292
• PubChem CID: 5709623

CALCULATED PROPERTIES

• Acid pKa: 15.610546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.135956
• LogD (pH = 7.4): 3.135956
• Log P: 3.135956
• Molar Refractivity: 31.4372 cm^3
• Polarizability: 12.673015 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138°C

Safety Information

• Storage Warning: Irritant