3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-one

• ChemBase ID: 799556
• Molecular Formular: C11H9F3O2
• Molecular Mass: 230.1831696
• Monoisotopic Mass: 230.05546419
• SMILES: C1(=O)CC(C1)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C1CC(C1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O2/c12-11(13,14)7-2-1-3-9(4-7)16-10-5-8(15)6-10/h1-4,10H,5-6H2
• InChIKey: HTPRVWRCULMTMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-one
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-one
• Synonyms: 3-(3-(trifluoromethyl)phenoxy)cyclobutanone

CALCULATED PROPERTIES

• Acid pKa: 17.336311
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7361534
• LogD (pH = 7.4): 2.7361534
• Log P: 2.7361534
• Molar Refractivity: 50.6405 cm^3
• Polarizability: 18.937845 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%