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

• ChemBase ID: 127407
• Molecular Formular: C20H33NO
• Molecular Mass: 303.48212
• Monoisotopic Mass: 303.25621468
• SMILES: O1[C@H](CN(CC(C)Cc2ccc(cc2)C(C)(C)C)C[C@H]1C)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]propyl}-2,6-dimethylmorpholine; (2R,6S)-4-{2-[(4-tert-butylphenyl)methyl]propyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2S,6R)-4-{2-[(4-tert-butylphenyl)methyl]propyl}-2,6-dimethylmorpholine; fenpropimorphe
• Synonyms: (2R,6S)-rel-4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine; cis-4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholine; cis-4-[3-(4-tert-Butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine; BAS 42100F; Corbel; Forbel 750; Mistral; Fenpropimorph

Database IDs

• CAS Number: 67564-91-4
• PubChem SID: 162221728
• PubChem CID: 93365
• Chemspider ID: 84290
• Wikipedia Title: Fenpropimorph

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: 37.494984 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: 4.3 mg/L (20 °C) in water
• Apperance: Colorless liquid
• Boiling Point: 120 °C (0.067 mbar)

DETAILS

Toronto Research Chemicals - 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)