2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxamide

• ChemBase ID: 50741
• Molecular Formular: C7H3Cl2F3N2O
• Molecular Mass: 259.0127296
• Monoisotopic Mass: 257.95745275
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)Cl)C(=O)N
• Canonical SMILES: NC(=O)c1c(Cl)c(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C7H3Cl2F3N2O/c8-4-3(6(13)15)2(7(10,11)12)1-14-5(4)9/h1H,(H2,13,15)
• InChIKey: LQHHWPOWBMGPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxamide
• IUPAC Traditional name: 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxamide
• Synonyms: 2,3-Dichloro-5-(trifluoromethyl)isonicotinamide

Database IDs

• MDL Number: MFCD14581646
• PubChem SID: 162055504
• PubChem CID: 45588053

CALCULATED PROPERTIES

• Acid pKa: 11.482314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9123291
• LogD (pH = 7.4): 1.9123608
• Log P: 1.9123287
• Molar Refractivity: 49.6241 cm^3
• Polarizability: 17.84732 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 186 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%