1-(trifluoromethoxy)ethan-1-ol

• ChemBase ID: 98202
• Molecular Formular: C3H5F3O2
• Molecular Mass: 130.0658096
• Monoisotopic Mass: 130.02416406
• SMILES: O(C(C)O)C(F)(F)F
• Canonical SMILES: CC(OC(F)(F)F)O
• InChI: InChI=1S/C3H5F3O2/c1-2(7)8-3(4,5)6/h2,7H,1H3
• InChIKey: SAJLUSFPPABEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethoxy)ethan-1-ol
• IUPAC Traditional name: 1-(trifluoromethoxy)ethanol
• Synonyms: 2-Hydroxyethyl trifluoromethyl ether

Database IDs

• MDL Number: MFCD08532467
• PubChem SID: 162084655
• PubChem CID: 44717547

CALCULATED PROPERTIES

• Acid pKa: 12.652565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.362864
• LogD (pH = 7.4): 1.3628616
• Log P: 1.3628641
• Molar Refractivity: 15.5637 cm^3
• Polarizability: 7.5311565 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true