2,2,2-trifluoro-1-(5-fluoropyridin-3-yl)ethan-1-one

• ChemBase ID: 815003
• Molecular Formular: C7H3F4NO
• Molecular Mass: 193.0984328
• Monoisotopic Mass: 193.0150766
• SMILES: C(=O)(C(F)(F)F)c1cncc(c1)F
• Canonical SMILES: Fc1cncc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C7H3F4NO/c8-5-1-4(2-12-3-5)6(13)7(9,10)11/h1-3H
• InChIKey: LDVTWRVPCVNZSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(5-fluoropyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(5-fluoropyridin-3-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(5-fluoropyridin-3-yl)ethanone

Database IDs

• CAS Number: 1060802-45-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5882413
• LogD (pH = 7.4): 1.5882514
• Log P: 1.5882515
• Molar Refractivity: 35.5305 cm^3
• Polarizability: 12.667851 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%