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

• ChemBase ID: 23765
• Molecular Formular: C10H13FN2O
• Molecular Mass: 196.2214232
• Monoisotopic Mass: 196.10119127
• SMILES: c1(cnc(cc1)NC(=O)C(C)(C)C)F
• Canonical SMILES: Fc1ccc(nc1)NC(=O)C(C)(C)C
• InChI: InChI=1S/C10H13FN2O/c1-10(2,3)9(14)13-8-5-4-7(11)6-12-8/h4-6H,1-3H3,(H,12,13,14)
• InChIKey: WIAYCNUDQFSZFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoropyridin-2-yl)-2,2-dimethylpropanamide
• IUPAC Traditional name: N-(5-fluoropyridin-2-yl)-2,2-dimethylpropanamide
• Synonyms: N-(5-Fluoro-pyridin-2-yl)-2,2-dimethyl-propionamide; N-(5-Fluoro-pyridin-2-yl)-2,2-dimethyl-propionamide

Database IDs

• CAS Number: 784155-54-0
• MDL Number: MFCD08688588
• PubChem SID: 160987072
• PubChem CID: 22293237

CALCULATED PROPERTIES

• Acid pKa: 12.08863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5299444
• LogD (pH = 7.4): 2.5299706
• Log P: 2.5299797
• Molar Refractivity: 52.9964 cm^3
• Polarizability: 19.531748 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H13FN2O

DETAILS

Sigma Aldrich - ADE000391

Other Notes
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