4-chloro-N-(3-pentafluorophenoxyphenyl)benzamide

• ChemBase ID: 96272
• Molecular Formular: C19H9ClF5NO2
• Molecular Mass: 413.725276
• Monoisotopic Mass: 413.02419731
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cccc(c1)NC(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C19H9ClF5NO2/c20-10-6-4-9(5-7-10)19(27)26-11-2-1-3-12(8-11)28-18-16(24)14(22)13(21)15(23)17(18)25/h1-8H,(H,26,27)
• InChIKey: WZZOQNOZBIMGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-pentafluorophenoxyphenyl)benzamide
• IUPAC Traditional name: 4-chloro-N-(3-pentafluorophenoxyphenyl)benzamide
• Synonyms: N1-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]-4-chlorobenzamide

Database IDs

• MDL Number: MFCD00225615
• PubChem SID: 162082921
• PubChem CID: 2781238

CALCULATED PROPERTIES

• Acid pKa: 11.3988
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.882972
• LogD (pH = 7.4): 5.8829308
• Log P: 5.8829722
• Molar Refractivity: 93.7191 cm^3
• Polarizability: 33.901245 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false