1-(2-chloropyridin-3-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 815732
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: C(=O)(C(F)(F)F)c1c(nccc1)Cl
• Canonical SMILES: O=C(C(F)(F)F)c1cccnc1Cl
• InChI: InChI=1S/C7H3ClF3NO/c8-6-4(2-1-3-12-6)5(13)7(9,10)11/h1-3H
• InChIKey: OLKLTNDTKRJFEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloropyridin-3-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(2-chloropyridin-3-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(2-chloropyridin-3-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 1057657-62-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2697706
• LogD (pH = 7.4): 2.2697713
• Log P: 2.2697713
• Molar Refractivity: 41.1802 cm^3
• Polarizability: 14.787372 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%