N-(3-cyano-5-fluoropyridin-2-yl)-2,2-dimethylpropanamide

• ChemBase ID: 65629
• Molecular Formular: C11H12FN3O
• Molecular Mass: 221.2308832
• Monoisotopic Mass: 221.09644024
• SMILES: c1(cnc(c(c1)C#N)NC(=O)C(C)(C)C)F
• Canonical SMILES: N#Cc1cc(F)cnc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C11H12FN3O/c1-11(2,3)10(16)15-9-7(5-13)4-8(12)6-14-9/h4,6H,1-3H3,(H,14,15,16)
• InChIKey: RRBQWBBAPREJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-5-fluoropyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(3-cyano-5-fluoropyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(3-Cyano-5-fluoropyridin-2-yl)pivalamide

Database IDs

• MDL Number: MFCD20487123
• PubChem SID: 162031368
• PubChem CID: 71299122

CALCULATED PROPERTIES

• Acid pKa: 11.505407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3860755
• LogD (pH = 7.4): 2.3860435
• Log P: 2.3860757
• Molar Refractivity: 58.718 cm^3
• Polarizability: 21.392864 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false