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

• ChemBase ID: 95100
• Molecular Formular: C9H9F9O2
• Molecular Mass: 320.1521888
• Monoisotopic Mass: 320.04588351
• SMILES: O(C(=O)CC(C)C)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: CC(CC(=O)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C
• InChI: InChI=1S/C9H9F9O2/c1-4(2)3-5(19)20-6(7(10,11)12,8(13,14)15)9(16,17)18/h4H,3H2,1-2H3
• InChIKey: KHKVAWKFDWEPTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08741388
• PubChem SID: 162081750
• PubChem CID: 44717367

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2034965
• LogD (pH = 7.4): 4.2034965
• Log P: 4.2034965
• Molar Refractivity: 47.0994 cm^3
• Polarizability: 17.645428 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true