2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 12199
• Molecular Formular: C7H3Cl2F3N2O
• Molecular Mass: 259.0127296
• Monoisotopic Mass: 257.95745275
• SMILES: C(=O)(c1c(cc(nc1Cl)Cl)C(F)(F)F)N
• Canonical SMILES: Clc1nc(Cl)c(c(c1)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C7H3Cl2F3N2O/c8-3-1-2(7(10,11)12)4(6(13)15)5(9)14-3/h1H,(H2,13,15)
• InChIKey: KPMYDDLYJBPUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)nicotinamide; 2,6-Dichloro-4-(trifluoromethyl)pyridine-3-carboxamide; 2,6-Dichloro-4-(trifluoromethyl)nicotinamide 97%

Database IDs

• CAS Number: 158063-67-3
• MDL Number: MFCD00173903
• PubChem SID: 160975506
• PubChem CID: 2736874

CALCULATED PROPERTIES

• Acid pKa: 11.441489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1325064
• LogD (pH = 7.4): 2.1325412
• Log P: 2.132506
• Molar Refractivity: 50.6854 cm^3
• Polarizability: 17.86715 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-196°C; 198-200°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false