1-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)ethan-1-one

• ChemBase ID: 98373
• Molecular Formular: C14H9ClF3NO2
• Molecular Mass: 315.6749696
• Monoisotopic Mass: 315.02739087
• SMILES: O(c1c(cc(cn1)C(F)(F)F)Cl)c1ccc(cc1)C(=O)C
• Canonical SMILES: Clc1cc(cnc1Oc1ccc(cc1)C(=O)C)C(F)(F)F
• InChI: InChI=1S/C14H9ClF3NO2/c1-8(20)9-2-4-11(5-3-9)21-13-12(15)6-10(7-19-13)14(16,17)18/h2-7H,1H3
• InChIKey: KMIJSBTYRYODBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)ethanone
• Synonyms: 2-(4-Acetylphenoxy)-3-chloro-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD00170137
• PubChem SID: 162084811
• PubChem CID: 2735828

CALCULATED PROPERTIES

• Acid pKa: 16.172369
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8898585
• LogD (pH = 7.4): 3.8898587
• Log P: 3.8898587
• Molar Refractivity: 71.6367 cm^3
• Polarizability: 26.626823 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant