ChemSpider 2D Image | 2-[(3aR,7aR)-2-Amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]nicotinonitrile | C18H15F2N5O

2-[(3aR,7aR)-2-Amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]nicotinonitrile

  • Molecular FormulaC18H15F2N5O
  • Average mass355.341 Da
  • Monoisotopic mass355.124481 Da
  • ChemSpider ID35033757

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-[(3aR,7aR)-2-Amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]nicotinonitrile [ACD/IUPAC Name]
2-[(3aR,7aR)-2-Amino-7a-(2,4-difluorophényl)-3a,6,7,7a-tétrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]nicotinonitrile [French] [ACD/IUPAC Name]
2-[(3ar,7ar)-2-Amino-7a-(2,4-Difluorophenyl)-3a,6,7,7a-Tetrahydro[1,3]oxazolo[5,4-C]pyridin-5(4h)-Yl]pyridine-3-Carbonitrile
2-[(3aR,7aR)-2-Amino-7a-(2,4-difluorphenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]nicotinonitril [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydrooxazolo[5,4-c]pyridin-5(4H)-yl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 537.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.8±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 90.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 12.30
ACD/KOC (pH 5.5): 173.70
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.63
ACD/KOC (pH 7.4): 333.69
Polar Surface Area: 88 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 239.7±7.0 cm3

Click to predict properties on the Chemicalize site


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