2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-one hydrochloride

• ChemBase ID: 294673
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: FC(F)(F)C(=O)c1cccnc1.Cl
• Canonical SMILES: O=C(C(F)(F)F)c1cccnc1.Cl
• InChI: InChI=1S/C7H4F3NO.ClH/c8-7(9,10)6(12)5-2-1-3-11-4-5;/h1-4H;1H
• InChIKey: YXKRBYFNNXDHAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-3-yl)ethanone hydrochloride
• Synonyms: 2,2,2-Trifluoro-1-(pyridin-3-yl)ethanone hydrochloride

Database IDs

• PubChem SID: 180680204
• PubChem CID: 72183435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4426805
• LogD (pH = 7.4): 1.4455132
• Log P: 1.4455495
• Molar Refractivity: 35.3141 cm^3
• Polarizability: 12.706149 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%