ChemSpider 2D Image | (3-Chloro-4-fluorophenyl)[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methanone | C21H24ClFN4O3

(3-Chloro-4-fluorophenyl)[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methanone

  • Molecular FormulaC21H24ClFN4O3
  • Average mass434.892 Da
  • Monoisotopic mass434.152100 Da
  • ChemSpider ID71076102

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3-Chlor-4-fluorphenyl)[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methanon [German] [ACD/IUPAC Name]
(3-Chloro-4-fluorophenyl)[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]methanone [ACD/IUPAC Name]
(3-Chloro-4-fluorophényl)[(3aR,6aR)-3a-(3-méthyl-1,2,4-oxadiazol-5-yl)-5-(tétrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, (3-chloro-4-fluorophenyl)[(3aR,6aR)-hexahydro-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-(tetrahydro-2H-pyran-4-yl)pyrrolo[3,4-c]pyrrol-2(1H)-yl]- [ACD/Index Name]
[(3aR,6aR)-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-5-tetrahydro-2H-pyran-4-ylhexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-chloro-4-fluorophenyl)methanone

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 608.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 321.8±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 34.57
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 82.34
ACD/KOC (pH 7.4): 748.28
Polar Surface Area: 72 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 313.9±3.0 cm3

Click to predict properties on the Chemicalize site


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