ChemSpider 2D Image | 8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one | C32H33FN4O2S

8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

  • Molecular FormulaC32H33FN4O2S
  • Average mass556.693 Da
  • Monoisotopic mass556.230835 Da
  • ChemSpider ID170520

More details:






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

1,3,8-Triazaspiro[4.5]decan-4-one, 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl- [ACD/Index Name]
8-[4-(4-Fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one [ACD/IUPAC Name]
8-[4-(4-Fluorophényl)-4-oxobutyl]-3-[2-(4-isothiocyanatophényl)éthyl]-1-phényl-1,3,8-triazaspiro[4.5]décan-4-one [French] [ACD/IUPAC Name]
8-[4-(4-Fluorphenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-on [German] [ACD/IUPAC Name]
135261-88-0 [RN]
N-(4-Isothiocyanatophenethyl)spiperone
NIPS
NIPS HCL

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

Lopac-N-140 [DBID]
NCGC00015711-01 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 754.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.0±3.0 kJ/mol
Flash Point: 410.2±32.9 °C
Index of Refraction: 1.632
Molar Refractivity: 161.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 25.01
ACD/KOC (pH 5.5): 49.98
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 527.65
ACD/KOC (pH 7.4): 1054.56
Polar Surface Area: 88 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 48.2±7.0 dyne/cm
Molar Volume: 452.9±7.0 cm3

Click to predict properties on the Chemicalize site






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