N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzamide

• ChemBase ID: 157612
• Molecular Formular: C16H11ClF6N2O
• Molecular Mass: 396.7147592
• Monoisotopic Mass: 396.04640998
• SMILES: c1ccc(c(c1)C(=O)NCCc1c(cc(cn1)C(F)(F)F)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
• InChIKey: KVDJTXBXMWJJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl}-2-(trifluoromethyl)benzamide
• Synonyms: N-[2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl]-2-(trifluoromethyl)benzamide; N-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]ethyl}-α,α,α-trifluoro-o-toluamide; Fluopyram

Database IDs

• CAS Number: 658066-35-4
• MDL Number: MFCD17166960
• Beilstein Number: 11323270
• PubChem SID: 162251749
• PubChem CID: 11158353

CALCULATED PROPERTIES

• Acid pKa: 14.169525
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2325196
• LogD (pH = 7.4): 4.2325883
• Log P: 4.2325892
• Molar Refractivity: 83.4182 cm^3
• Polarizability: 30.077751 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C16H11ClF6N2O

DETAILS

Sigma Aldrich - 32462

Legal Information
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