2-bromo-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}propanamide

• ChemBase ID: 95365
• Molecular Formular: C15H12BrF3N2O2
• Molecular Mass: 389.1671896
• Monoisotopic Mass: 388.00342429
• SMILES: N(c1ccc(nc1)Oc1cccc(c1)C(F)(F)F)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(nc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12BrF3N2O2/c1-9(16)14(22)21-11-5-6-13(20-8-11)23-12-4-2-3-10(7-12)15(17,18)19/h2-9H,1H3,(H,21,22)
• InChIKey: FTKJLHZSLKRBKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}propanamide
• IUPAC Traditional name: 2-bromo-N-{6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}propanamide
• Synonyms: N1-{6-[3-(trifluoromethyl)phenoxy]-3-pyridyl}-2-bromopropanamide

Database IDs

• MDL Number: MFCD00107493
• PubChem SID: 162082014
• PubChem CID: 2779646

CALCULATED PROPERTIES

• Acid pKa: 12.506358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.257465
• LogD (pH = 7.4): 4.257477
• Log P: 4.25748
• Molar Refractivity: 83.5227 cm^3
• Polarizability: 30.559929 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true