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

• ChemBase ID: 95385
• Molecular Formular: C16H16ClFN2O2
• Molecular Mass: 322.7618432
• Monoisotopic Mass: 322.08843366
• SMILES: N(c1cccnc1Oc1ccccc1F)C(=O)C(CCl)(C)C
• Canonical SMILES: ClCC(C(=O)Nc1cccnc1Oc1ccccc1F)(C)C
• InChI: InChI=1S/C16H16ClFN2O2/c1-16(2,10-17)15(21)20-12-7-5-9-19-14(12)22-13-8-4-3-6-11(13)18/h3-9H,10H2,1-2H3,(H,20,21)
• InChIKey: ACMMVJOSWJQRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00113730
• PubChem SID: 162082034
• PubChem CID: 2779681

CALCULATED PROPERTIES

• Acid pKa: 11.2728815
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1040606
• LogD (pH = 7.4): 4.104032
• Log P: 4.1040874
• Molar Refractivity: 84.0629 cm^3
• Polarizability: 31.698023 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true