N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide

• ChemBase ID: 157749
• Molecular Formular: C19H12F4N2O2
• Molecular Mass: 376.3043928
• Monoisotopic Mass: 376.08349051
• SMILES: c1cc(cc(c1)Oc1cccc(n1)C(=O)Nc1ccc(cc1)F)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26)
• InChIKey: CWKFPEBMTGKLKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
• IUPAC Traditional name: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
• Synonyms: N-(4-Fluorophenyl)-6-(α,α,α-trifluoro-m-tolyloxy)picolinamide; N-(4-Fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]-2-pyridinecarboxamide; Picolinafen; N-(4-氟苯基)-6-(α,α,α-三氟间甲基苯氧基)吡啶酰苯胺; N-(4-氟苯基)-6-[3-(三氟甲基)苯氧基]-2-吡啶甲酰胺; 氟吡酰草胺

Database IDs

• CAS Number: 137641-05-5
• MDL Number: MFCD04040061
• PubChem SID: 24863615; 162251886
• PubChem CID: 3294375

CALCULATED PROPERTIES

• Acid pKa: 10.526171
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3486
• LogD (pH = 7.4): 5.348295
• Log P: 5.3486037
• Molar Refractivity: 91.807 cm^3
• Polarizability: 33.194042 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H12F4N2O2

DETAILS

Sigma Aldrich - 37912

Legal Information
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