3-fluoro-N-(3-pentafluorophenoxyphenyl)benzamide

• ChemBase ID: 96227
• Molecular Formular: C19H9F6NO2
• Molecular Mass: 397.2706792
• Monoisotopic Mass: 397.05374785
• SMILES: O(c1c(c(c(c(c1F)F)F)F)F)c1cccc(c1)NC(=O)c1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C19H9F6NO2/c20-10-4-1-3-9(7-10)19(27)26-11-5-2-6-12(8-11)28-18-16(24)14(22)13(21)15(23)17(18)25/h1-8H,(H,26,27)
• InChIKey: DQRCGXICIILJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00187646
• PubChem SID: 162082876
• PubChem CID: 2781172

CALCULATED PROPERTIES

• Acid pKa: 11.205397
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.4216285
• LogD (pH = 7.4): 5.421565
• Log P: 5.4216294
• Molar Refractivity: 89.1307 cm^3
• Polarizability: 31.772688 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false