ChemSpider 2D Image | 2-Chloro-4-{(Z)-[(1S,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile | C15H13ClF3N3O2

2-Chloro-4-{(Z)-[(1S,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile

  • Molecular FormulaC15H13ClF3N3O2
  • Average mass359.731 Da
  • Monoisotopic mass359.064850 Da
  • ChemSpider ID24701624

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2-Chlor-4-{(Z)-[(1S,7S,7aS)-7-hydroxy-1-(trifluormethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-yliden]amino}-3-methylbenzonitril [German] [ACD/IUPAC Name]
2-Chloro-4-{(Z)-[(1S,7S,7aS)-7-hydroxy-1-(trifluoromethyl)tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino}-3-methylbenzonitrile [ACD/IUPAC Name]
2-Chloro-4-{(Z)-[(1S,7S,7aS)-7-hydroxy-1-(trifluorométhyl)tétrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidène]amino}-3-méthylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 2-chloro-3-methyl-4-[[(1S,3Z,7S,7aS)-tetrahydro-7-hydroxy-1-(trifluoromethyl)-1H,3H-pyrrolo[1,2-c]oxazol-3-ylidene]amino]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484727/
oxazolidin-2-imine, 6d

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

Density: 1.6±0.1 g/cm3
Boiling Point: 496.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.4±3.0 kJ/mol
Flash Point: 253.8±31.5 °C
Index of Refraction: 1.620
Molar Refractivity: 79.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 69.05
ACD/KOC (pH 5.5): 690.01
ACD/LogD (pH 7.4): 2.81
ACD/BCF (pH 7.4): 80.53
ACD/KOC (pH 7.4): 804.69
Polar Surface Area: 69 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 46.1±7.0 dyne/cm
Molar Volume: 227.1±7.0 cm3

Click to predict properties on the Chemicalize site


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