6-chloro-2-iodo-3-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 97953
• Molecular Formular: C7H2ClF3INO2
• Molecular Mass: 351.4489596
• Monoisotopic Mass: 350.87708865
• SMILES: n1c(cc(c(c1I)C(F)(F)F)C(=O)O)Cl
• Canonical SMILES: Clc1nc(I)c(c(c1)C(=O)O)C(F)(F)F
• InChI: InChI=1S/C7H2ClF3INO2/c8-3-1-2(6(14)15)4(5(12)13-3)7(9,10)11/h1H,(H,14,15)
• InChIKey: IJSAPYIPYDJBHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-iodo-3-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-iodo-3-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 2-Chloro-6-iodo-5-(trifluoromethyl)pyridine-4-carboxylic acid; 2-Chloro-6-iodo-5-(trifluoromethyl)isonicotinic acid

Database IDs

• MDL Number: MFCD01862017
• PubChem SID: 162084430
• PubChem CID: 2773793

CALCULATED PROPERTIES

• Acid pKa: 3.4428332
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.030198
• LogD (pH = 7.4): -0.31492537
• Log P: 3.0767586
• Molar Refractivity: 56.0677 cm^3
• Polarizability: 21.071901 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant