3-chloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]-2,2-dimethylpropanamide

• ChemBase ID: 95383
• Molecular Formular: C16H15ClF2N2O2
• Molecular Mass: 340.7523064
• Monoisotopic Mass: 340.07901185
• SMILES: N(c1c(nccc1)Oc1ccc(cc1F)F)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Nc1cccnc1Oc1ccc(cc1F)F)(C)C
• InChI: InChI=1S/C16H15ClF2N2O2/c1-16(2,9-17)15(22)21-12-4-3-7-20-14(12)23-13-6-5-10(18)8-11(13)19/h3-8H,9H2,1-2H3,(H,21,22)
• InChIKey: JJQPSZVGDNTURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: 3-chloro-N-[2-(2,4-difluorophenoxy)pyridin-3-yl]-2,2-dimethylpropanamide
• Synonyms: N1-[2-(2,4-difluorophenoxy)-3-pyridyl]-3-chloro-2,2-dimethylpropanamide

Database IDs

• MDL Number: MFCD00107777
• PubChem SID: 162082032
• PubChem CID: 2779678

CALCULATED PROPERTIES

• Acid pKa: 11.27294
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2467623
• LogD (pH = 7.4): 4.2467337
• Log P: 4.2467895
• Molar Refractivity: 84.2793 cm^3
• Polarizability: 31.456343 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true