2,6-dichloro-5-fluoro-N-(propan-2-yl)pyridine-3-carboxamide

• ChemBase ID: 96749
• Molecular Formular: C9H9Cl2FN2O
• Molecular Mass: 251.0849632
• Monoisotopic Mass: 250.0075965
• SMILES: n1c(c(cc(c1Cl)F)C(=O)NC(C)C)Cl
• Canonical SMILES: CC(NC(=O)c1cc(F)c(nc1Cl)Cl)C
• InChI: InChI=1S/C9H9Cl2FN2O/c1-4(2)13-9(15)5-3-6(12)8(11)14-7(5)10/h3-4H,1-2H3,(H,13,15)
• InChIKey: BWDNIEVARMJBPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-5-fluoro-N-(propan-2-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2,6-dichloro-5-fluoro-N-isopropylpyridine-3-carboxamide
• Synonyms: 2,6-Dichloro-5-fluoro-N-isopropylnicotinamide

Database IDs

• CAS Number: 680217-86-1
• MDL Number: MFCD01765488
• PubChem SID: 162083398
• PubChem CID: 2782033

CALCULATED PROPERTIES

• Acid pKa: 12.24281
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3944182
• LogD (pH = 7.4): 2.3944128
• Log P: 2.3944185
• Molar Refractivity: 58.9922 cm^3
• Polarizability: 21.588358 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful