1-N-[4-(heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzene-1,2-dicarboxamide

• ChemBase ID: 157182
• Molecular Formular: C23H22F7IN2O4S
• Molecular Mass: 682.3900724
• Monoisotopic Mass: 682.02332373
• SMILES: Cc1cc(ccc1NC(=O)c1cccc(c1C(=O)NC(C)(C)CS(=O)(=O)C)I)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C23H22F7IN2O4S/c1-12-10-13(21(24,22(25,26)27)23(28,29)30)8-9-16(12)32-18(34)14-6-5-7-15(31)17(14)19(35)33-20(2,3)11-38(4,36)37/h5-10H,11H2,1-4H3,(H,32,34)(H,33,35)
• InChIKey: ZGNITFSDLCMLGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-[4-(heptafluoropropan-2-yl)-2-methylphenyl]-3-iodo-2-N-(1-methanesulfonyl-2-methylpropan-2-yl)benzene-1,2-dicarboxamide
• IUPAC Traditional name: flubendiamide
• Synonyms: N2-[1,1-Dimethyl-2-(methylsulfonyl)ethyl]-3-iodo-N1-{2-methyl-4-[1,2,2,2-tetrafluoro-1-(trifluoromethyl)ethyl]phenyl}-1,2-benzenedicarboxamide; Flubendiamide; N2-[1,1-二甲基-2-(甲磺酰基)乙基]-3-碘代-N1-{2-甲基-4-[1,2,2,2-四氟-1-(三氟甲基)乙基]苯基}-1,2-苯二甲酰胺; 氟虫双酰胺

Database IDs

• CAS Number: 272451-65-7
• MDL Number: MFCD09953911
• PubChem SID: 162251319
• PubChem CID: 11193251

CALCULATED PROPERTIES

• Acid pKa: 11.362904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9761267
• LogD (pH = 7.4): 4.9760823
• Log P: 4.976127
• Molar Refractivity: 136.6785 cm^3
• Polarizability: 50.65949 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 1
• 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
• Empirical Formula (Hill Notation): C23H22F7IN2O4S

DETAILS

Sigma Aldrich - 32801

Legal Information
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