1-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-3-[4-(trifluoromethoxy)phenyl]urea

• ChemBase ID: 157214
• Molecular Formular: C24H16F6N4O2
• Molecular Mass: 506.3998592
• Monoisotopic Mass: 506.11774509
• SMILES: c1cc(cc(c1)C(F)(F)F)/C(=N\NC(=O)Nc1ccc(cc1)OC(F)(F)F)/Cc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)
• InChIKey: MIFOMMKAVSCNKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-3-[4-(trifluoromethoxy)phenyl]urea
• IUPAC Traditional name: 1-{[2-(4-cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino}-3-[4-(trifluoromethoxy)phenyl]urea
• Synonyms: Metaflumizone; 2′-[2-(4-Cyanophenyl)-1-(α,α,α-trifluoro-m-tolyl)ethylidene]-4-(trifluoromethoxy)carbanilohydrazide; 氰氟虫腙; 2′-[2-(4-氰基苯)-1-(α,α,α-三氟甲基苯)亚乙基]-4-(三氟甲氧基苯)联氨羰草酰胺

Database IDs

• CAS Number: 139968-49-3
• MDL Number: MFCD08690508
• PubChem SID: 162251351
• PubChem CID: 9827529

CALCULATED PROPERTIES

• Acid pKa: 11.173753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.861199
• LogD (pH = 7.4): 6.8611355
• Log P: 6.8612003
• Molar Refractivity: 116.0031 cm^3
• Polarizability: 42.935192 Å^3
• Polar Surface Area: 86.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: MV1576452
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of isomers
• Empirical Formula (Hill Notation): C24H16F6N4O2

DETAILS

Sigma Aldrich - 32966

Legal Information
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