3,3-dimethyl-1-(trifluoromethoxy)butan-2-one

• ChemBase ID: 277205
• Molecular Formular: C7H11F3O2
• Molecular Mass: 184.1562496
• Monoisotopic Mass: 184.07111425
• SMILES: C(OCC(=O)C(C)(C)C)(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)COC(F)(F)F
• InChI: InChI=1S/C7H11F3O2/c1-6(2,3)5(11)4-12-7(8,9)10/h4H2,1-3H3
• InChIKey: LCKYZLSRDSUXGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-one
• IUPAC Traditional name: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-one
• Synonyms: 3,3-dimethyl-1-(trifluoromethoxy)butan-2-one

Database IDs

• MDL Number: MFCD19686355
• PubChem SID: 164333115
• PubChem CID: 54594544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3204775
• LogD (pH = 7.4): 3.3204775
• Log P: 3.3204775
• Molar Refractivity: 32.9577 cm^3
• Polarizability: 13.9649935 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.118

Product Information

• Purity: 95%