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

• ChemBase ID: 277219
• Molecular Formular: C7H13F3O2
• Molecular Mass: 186.1721296
• Monoisotopic Mass: 186.08676432
• SMILES: C(OCC(C(C)(C)C)O)(F)(F)F
• Canonical SMILES: OC(C(C)(C)C)COC(F)(F)F
• InChI: InChI=1S/C7H13F3O2/c1-6(2,3)5(11)4-12-7(8,9)10/h5,11H,4H2,1-3H3
• InChIKey: SBBQMOQYFABXAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686369
• PubChem SID: 164333129
• PubChem CID: 54594558

CALCULATED PROPERTIES

• Acid pKa: 13.940637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7053013
• LogD (pH = 7.4): 2.7053013
• Log P: 2.7053013
• Molar Refractivity: 33.7244 cm^3
• Polarizability: 14.480455 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%