2-bromo-N-[6-(4-fluorophenoxy)pyridin-3-yl]propanamide

• ChemBase ID: 95366
• Molecular Formular: C14H12BrFN2O2
• Molecular Mass: 339.1596832
• Monoisotopic Mass: 338.00661785
• SMILES: N(c1ccc(nc1)Oc1ccc(cc1)F)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(nc1)Oc1ccc(cc1)F
• InChI: InChI=1S/C14H12BrFN2O2/c1-9(15)14(19)18-11-4-7-13(17-8-11)20-12-5-2-10(16)3-6-12/h2-9H,1H3,(H,18,19)
• InChIKey: MJOHRGRXTHQLPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[6-(4-fluorophenoxy)pyridin-3-yl]propanamide
• IUPAC Traditional name: 2-bromo-N-[6-(4-fluorophenoxy)pyridin-3-yl]propanamide
• Synonyms: N1-[6-(4-fluorophenoxy)-3-pyridyl]-2-bromopropanamide

Database IDs

• MDL Number: MFCD00107494
• PubChem SID: 162082015
• PubChem CID: 2779648

CALCULATED PROPERTIES

• Acid pKa: 12.5066395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5223181
• LogD (pH = 7.4): 3.5223303
• Log P: 3.5223336
• Molar Refractivity: 77.7654 cm^3
• Polarizability: 28.977314 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true