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

• ChemBase ID: 95101
• Molecular Formular: C9H9F9O2
• Molecular Mass: 320.1521888
• Monoisotopic Mass: 320.04588351
• SMILES: O(C(=O)C(CC)C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCC(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C9H9F9O2/c1-3-4(2)5(19)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h4H,3H2,1-2H3
• InChIKey: RIDIMSPDBDWFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08741389
• PubChem SID: 162081751
• PubChem CID: 44717368

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4594636
• LogD (pH = 7.4): 4.4594636
• Log P: 4.4594636
• Molar Refractivity: 47.1253 cm^3
• Polarizability: 17.645428 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true