5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 293575
• Molecular Formular: C6H4F3NO
• Molecular Mass: 163.0972696
• Monoisotopic Mass: 163.02449841
• SMILES: O=c1ccc(c[nH]1)C(F)(F)F
• Canonical SMILES: O=c1ccc(c[nH]1)C(F)(F)F
• InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
• InChIKey: BYRJSCNPUHYZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(trifluoromethyl)-1H-pyridin-2-one
• Synonyms: 2-Hydroxy-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 33252-63-0
• MDL Number: MFCD00042315
• PubChem SID: 180679106
• PubChem CID: 147443

CALCULATED PROPERTIES

• Acid pKa: 8.920643
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6245042
• LogD (pH = 7.4): 0.6132387
• Log P: 0.62465024
• Molar Refractivity: 33.2598 cm^3
• Polarizability: 11.386023 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%