1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylpropanoate

• ChemBase ID: 95099
• Molecular Formular: C8H7F9O2
• Molecular Mass: 306.1256088
• Monoisotopic Mass: 306.03023344
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C
• Canonical SMILES: CC(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C8H7F9O2/c1-3(2)4(18)19-5(6(9,10)11,7(12,13)14)8(15,16)17/h3H,1-2H3
• InChIKey: SYZHJJUWVLPDLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylpropanoate
• IUPAC Traditional name: 1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl 2-methylpropanoate
• Synonyms: Nonafluoro-tert-butyl isobutyrate

Database IDs

• MDL Number: MFCD08741387
• PubChem SID: 162081749
• PubChem CID: 44717366

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.014895
• LogD (pH = 7.4): 4.014895
• Log P: 4.014895
• Molar Refractivity: 42.5243 cm^3
• Polarizability: 15.983863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true