2-chloro-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 93651
• Molecular Formular: C8H6ClF3N2O2
• Molecular Mass: 254.5936496
• Monoisotopic Mass: 254.00698978
• SMILES: n1c(c(c(cc1OC)C(F)(F)F)C(=O)N)Cl
• Canonical SMILES: COc1nc(Cl)c(c(c1)C(F)(F)F)C(=O)N
• InChI: InChI=1S/C8H6ClF3N2O2/c1-16-4-2-3(8(10,11)12)5(7(13)15)6(9)14-4/h2H,1H3,(H2,13,15)
• InChIKey: BMMIJKLUGTZQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-Chloro-6-methoxy-4-(trifluoromethyl)nicotinamide

Database IDs

• MDL Number: MFCD04039214
• PubChem SID: 162080336
• PubChem CID: 2782645

CALCULATED PROPERTIES

• Acid pKa: 11.715252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7450705
• LogD (pH = 7.4): 1.745089
• Log P: 1.7450703
• Molar Refractivity: 51.596 cm^3
• Polarizability: 18.353703 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-146°C

Safety Information

• Storage Warning: Irritant