2-bromo-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}propanamide

• ChemBase ID: 95377
• Molecular Formular: C16H11BrClF4NO2
• Molecular Mass: 440.6146528
• Monoisotopic Mass: 438.95978116
• SMILES: N(c1c(cc(cc1)Oc1cc(ccc1Cl)C(F)(F)F)F)C(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)Nc1ccc(cc1F)Oc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H11BrClF4NO2/c1-8(17)15(24)23-13-5-3-10(7-12(13)19)25-14-6-9(16(20,21)22)2-4-11(14)18/h2-8H,1H3,(H,23,24)
• InChIKey: OUHVWJARTAQYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}propanamide
• IUPAC Traditional name: 2-bromo-N-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}propanamide
• Synonyms: N1-{4-[2-chloro-5-(trifluoromethyl)phenoxy]-2-fluorophenyl}-2-bromopropanamide

Database IDs

• MDL Number: MFCD00107760
• PubChem SID: 162082026
• PubChem CID: 2779668

CALCULATED PROPERTIES

• Log P: 5.627442
• Molar Refractivity: 90.3873 cm^3
• Polarizability: 33.23821 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 11.742216
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6274414
• LogD (pH = 7.4): 5.627423