N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 157189
• Molecular Formular: C9H6F3N3O
• Molecular Mass: 229.1586496
• Monoisotopic Mass: 229.04629649
• SMILES: c1cncc(c1C(F)(F)F)C(=O)NCC#N
• Canonical SMILES: N#CCNC(=O)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
• InChIKey: RLQJEEJISHYWON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyanomethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: flonicamid
• Synonyms: N-(Cyanomethyl)-4-(trifluoromethyl)nicotinamide; N-Cyanomethyl-4-trifluoromethyl-3-pyridinecarboxamide; Flonicamid; N-氰甲基-4-三氟甲基-3-吡啶甲酰胺; N-(氰甲基)-4-(三氟甲基)烟酰胺; 氟啶虫酰胺

Database IDs

• CAS Number: 158062-67-0
• MDL Number: MFCD07364026
• PubChem SID: 162251326
• PubChem CID: 9834513

CALCULATED PROPERTIES

• Acid pKa: 12.561359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24077958
• LogD (pH = 7.4): 0.2436312
• Log P: 0.2436704
• Molar Refractivity: 48.9138 cm^3
• Polarizability: 17.225166 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H6F3N3O

DETAILS

Sigma Aldrich - 32509

Legal Information
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