methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate

• ChemBase ID: 93513
• Molecular Formular: C7H11F3O4
• Molecular Mass: 216.1550496
• Monoisotopic Mass: 216.06094349
• SMILES: O(C(=O)CC(OC)(C(F)(F)F)OC)C
• Canonical SMILES: COC(=O)CC(C(F)(F)F)(OC)OC
• InChI: InChI=1S/C7H11F3O4/c1-12-5(11)4-6(13-2,14-3)7(8,9)10/h4H2,1-3H3
• InChIKey: FVEATRVNFOHWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate
• IUPAC Traditional name: methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate
• Synonyms: Methyl 4,4,4-trifluoro-3,3-dimethoxybutanoate

Database IDs

• MDL Number: MFCD00153215
• PubChem SID: 162080198
• PubChem CID: 2775539

CALCULATED PROPERTIES

• Acid pKa: 14.7943325
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4537452
• LogD (pH = 7.4): 1.4537452
• Log P: 1.4537452
• Molar Refractivity: 39.9044 cm^3
• Polarizability: 15.57645 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/13mm
• Density: 1.146
• Refractive Index: 1.383

Safety Information

• Storage Warning: Irritant