(2S,6R)-4-{2-[(4-tert-butylphenyl)methyl](3,3,3-2H3)propyl}-2,6-dimethylmorpholine

• ChemBase ID: 168912
• Molecular Formular: C20H33NO
• Molecular Mass: 303.48212
• Monoisotopic Mass: 303.25621468
• SMILES: O1[C@@H](CN(C[C@@H]1C)CC(Cc1ccc(cc1)C(C)(C)C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+
• InChIKey: RYAUSSKQMZRMAI-ALOPSCKCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6R)-4-{2-[(4-tert-butylphenyl)methyl](3,3,3-^2H₃)propyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2S,6R)-4-{2-[(4-tert-butylphenyl)methyl](3,3,3-^2H₃)propyl}-2,6-dimethylmorpholine
• Synonyms: (2R,6S)-rel-4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-(methyl-d3)propyl]-2,6-dimethylmorpholine; cis-4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-(methyl-d3)propyl]-2,6-dimethyl-morpholine; cis-4-[3-(4-tert-Butylphenyl)-2-(methyl-d3)propyl]-2,6-dimethyl-morpholine; BAS 42100F-d3; Corbel-d3; Forbel 750-d3; Mistral-d3; Fenpropimorph-d3

Database IDs

• PubChem SID: 162263044
• PubChem CID: 71316734

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2970722
• LogD (pH = 7.4): 4.048294
• Log P: 5.172551
• Molar Refractivity: 95.0063 cm^3
• Polarizability: 37.495064 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F249502

Labelled Fenpropimorph (F249500). Systemic fungicide for control of powdery mildew, rust in cereal crops.

REFERENCES

• Baloch, R.I., et al.: Phytochemistry, 23, 2219 (1984)
• Pommer, E.-H., et al.: Pestic. Sci., 15, 285 (1984)