N-(2,3-dichloro-4-hydroxyphenyl)-1-methyl(2H10)cyclohexane-1-carboxamide

• ChemBase ID: 168889
• Molecular Formular: C14H17Cl2NO2
• Molecular Mass: 302.19628
• Monoisotopic Mass: 301.06363415
• SMILES: c1c(c(c(c(c1)O)Cl)Cl)NC(=O)C1(CCCCC1)C
• Canonical SMILES: O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O
• InChI: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)
• InChIKey: VDLGAVXLJYLFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dichloro-4-hydroxyphenyl)-1-methyl(^2H₁₀)cyclohexane-1-carboxamide
• IUPAC Traditional name: N-(2,3-dichloro-4-hydroxyphenyl)-1-methyl(^2H₁₀)cyclohexane-1-carboxamide
• Synonyms: N-(2,3-Dichloro-4-hydroxyphenyl)-1-methyl(cyclohexane-d10)carboxamide; Decree-d10; Elevate-d10; KBR 2738-d10; Teldor-d10; Fenhexamid-d10

Database IDs

• PubChem SID: 162263021
• PubChem CID: 71316720

CALCULATED PROPERTIES

• Acid pKa: 7.4000826
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7796035
• LogD (pH = 7.4): 4.4871025
• Log P: 4.7849965
• Molar Refractivity: 78.2147 cm^3
• Polarizability: 29.981815 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F247652

Labelled Fenhexamid (F247650). Hydroxyanilide fungicide.

REFERENCES

• Yamashita, M., et al.: J. Phys. Chem., 88, 4451 (1984)
• Kende, A., et al.: Microchem. J., 84, 63 (1984)