ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

• ChemBase ID: 93585
• Molecular Formular: C8H5F11O3
• Molecular Mass: 358.1059352
• Monoisotopic Mass: 358.00630444
• SMILES: O(C(F)(C(C(F)(F)F)(F)F)F)C(F)(C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8H5F11O3/c1-2-21-3(20)4(9,6(12,13)14)22-8(18,19)5(10,11)7(15,16)17/h2H2,1H3
• InChIKey: HJLWKGDZOZTKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• IUPAC Traditional name: ethyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
• Synonyms: Ethyl perfluoro(2-methyl-3-oxahexanoate)

Database IDs

• CAS Number: 79851-29-9
• MDL Number: MFCD00407317
• PubChem SID: 162080270
• PubChem CID: 2782595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.499001
• LogD (pH = 7.4): 4.499001
• Log P: 4.499001
• Molar Refractivity: 44.6549 cm^3
• Polarizability: 17.069881 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant