2-(2-{1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazin-1-yl)-5,5-dimethyl-1,4,5,6-tetrahydropyrimidine

• ChemBase ID: 127734
• Molecular Formular: C25H24F6N4
• Molecular Mass: 494.4752792
• Monoisotopic Mass: 494.19051611
• SMILES: FC(F)(F)c1ccc(cc1)/C=C/C(=N/NC1=NCC(C)(C)CN1)/C=C/c1ccc(cc1)C(F)(F)F
• Canonical SMILES: CC1(C)CNC(=NC1)N/N=C(/C=C/c1ccc(cc1)C(F)(F)F)\C=C\c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)
• InChIKey: IQVNEKKDSLOHHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazin-1-yl)-5,5-dimethyl-1,4,5,6-tetrahydropyrimidine
• IUPAC Traditional name: 2-(2-{1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-ylidene}hydrazin-1-yl)-5,5-dimethyl-4,6-dihydro-1H-pyrimidine
• Synonyms: Hydramethylnon

Database IDs

• CAS Number: 67485-29-4
• PubChem SID: 162222052
• PubChem CID: 5281875
• CHEBI ID: 38531
• CHEMBL: 464812
• Chemspider ID: 4445168
• KEGG ID: C10994
• Wikipedia Title: Hydramethylnon

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 5.829907
• LogD (pH = 7.4): 7.100231
• Log P: 7.223731
• Molar Refractivity: 136.6954 cm^3
• Polarizability: 44.92804 Å^3
• Polar Surface Area: 48.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: yellow to orange crystalline solid
• Melting Point: 185-190 °C

Safety Information

• NFPA704:
  

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