1-(3-chloropyridin-4-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 814985
• Molecular Formular: C7H3ClF3NO
• Molecular Mass: 209.5530296
• Monoisotopic Mass: 208.98552606
• SMILES: C(=O)(C(F)(F)F)c1c(cncc1)Cl
• Canonical SMILES: Clc1cnccc1C(=O)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO/c8-5-3-12-2-1-4(5)6(13)7(9,10)11/h1-3H
• InChIKey: ICCNDTGRGXLQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloropyridin-4-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(3-chloropyridin-4-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(3-chloropyridin-4-yl)-2,2,2-trifluoroethanone

Database IDs

• CAS Number: 1060802-13-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0495908
• LogD (pH = 7.4): 2.0495942
• Log P: 2.0495942
• Molar Refractivity: 40.1189 cm^3
• Polarizability: 14.748745 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%