ChemSpider 2D Image | (2S,3S)-3-{3-[2-Chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluoro-2-butanamine | C21H25ClFN3O3S

(2S,3S)-3-{3-[2-Chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluoro-2-butanamine

  • Molecular FormulaC21H25ClFN3O3S
  • Average mass453.958 Da
  • Monoisotopic mass453.128906 Da
  • ChemSpider ID25037426
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3S)-3-{3-[2-Chlor-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentyliden-4-cyclopropyl-1-fluor-2-butanamin [German] [ACD/IUPAC Name]
(2S,3S)-3-{3-[2-Chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluoro-2-butanamine [ACD/IUPAC Name]
(2S,3S)-3-{3-[2-Chloro-4-(méthylsulfonyl)phényl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidène-4-cyclopropyl-1-fluoro-2-butanamine [French] [ACD/IUPAC Name]
(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
1,2,4-Oxadiazole-5-ethanamine, 3-[2-chloro-4-(methylsulfonyl)phenyl]-α-(cyclopentylidenefluoromethyl)-β-(cyclopropylmethyl)-, (αS,βS)- [ACD/Index Name]
(2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-[(1Z)-cyclopentylidene]-4-cyclopropyl-1-fluorobutan-2-amine
(2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine
317

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

Density: 1.4±0.1 g/cm3
Boiling Point: 649.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.3±34.3 °C
Index of Refraction: 1.585
Molar Refractivity: 112.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 53.27
ACD/KOC (pH 5.5): 210.96
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1399.02
ACD/KOC (pH 7.4): 5540.37
Polar Surface Area: 107 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 335.6±3.0 cm3

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