2-(2,2-dimethylpropanamido)-5-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 65583
• Molecular Formular: C12H13F3N2O3
• Molecular Mass: 290.2384296
• Monoisotopic Mass: 290.08782695
• SMILES: c1(cnc(c(c1)C(=O)O)NC(=O)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)Nc1ncc(cc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O3/c1-11(2,3)10(20)17-8-7(9(18)19)4-6(5-16-8)12(13,14)15/h4-5H,1-3H3,(H,18,19)(H,16,17,20)
• InChIKey: JUHGLODVLUZCDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-dimethylpropanamido)-5-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,2-dimethylpropanamido)-5-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Pivalamido-5-(trifluoromethyl)nicotinic acid; 2-Pivalamido-5-(trifluoromethyl)nicotinic acid

Database IDs

• MDL Number: MFCD20487017
• PubChem SID: 162031322
• PubChem CID: 71299093

CALCULATED PROPERTIES

• Acid pKa: 3.9190335
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9780535
• LogD (pH = 7.4): 0.36516258
• Log P: 3.572709
• Molar Refractivity: 66.0099 cm^3
• Polarizability: 23.555393 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H13F3N2O3

DETAILS

Sigma Aldrich - ADE000198

Other Notes
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