ethyl 4-chloro-2,6-bis(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 814191
• Molecular Formular: C10H6ClF6NO2
• Molecular Mass: 321.6035592
• Monoisotopic Mass: 320.99912544
• SMILES: O(C(=O)c1c(cc(nc1C(F)(F)F)C(F)(F)F)Cl)CC
• Canonical SMILES: CCOC(=O)c1c(Cl)cc(nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6ClF6NO2/c1-2-20-8(19)6-4(11)3-5(9(12,13)14)18-7(6)10(15,16)17/h3H,2H2,1H3
• InChIKey: CXDQYPGPUDLVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2,6-bis(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ethyl 4-chloro-2,6-bis(trifluoromethyl)nicotinate

Database IDs

• CAS Number: 104232-04-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2473006
• LogD (pH = 7.4): 4.2473006
• Log P: 4.2473006
• Molar Refractivity: 56.6832 cm^3
• Polarizability: 20.778006 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%