5-chloro-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid

• ChemBase ID: 71909
• Molecular Formular: C13H7ClF3NO3
• Molecular Mass: 317.6477896
• Monoisotopic Mass: 317.00665543
• SMILES: c1(c(ncc(c1)Cl)Oc1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H7ClF3NO3/c14-8-5-10(12(19)20)11(18-6-8)21-9-3-1-2-7(4-9)13(15,16)17/h1-6H,(H,19,20)
• InChIKey: TYNTUKZQOFGSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
• Synonyms: 5-Chloro-2-[3-(trifluoromethyl)-phenoxy]nicotinic acid

Database IDs

• PubChem SID: 162103792
• PubChem CID: 56763766

CALCULATED PROPERTIES

• Acid pKa: 4.3939996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.852669
• LogD (pH = 7.4): 1.0971711
• Log P: 3.9897943
• Molar Refractivity: 68.4901 cm^3
• Polarizability: 25.356945 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT