Found 3 results

Search term: HXDWCGHZYYCMTQ (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2S)-2-[(7R)-3-Benzyl-4,4,7-trimethyloctahydro-2H-1,3-benzoxazin-2-yl]-1,1,1-trifluoro-3-methyl-2-butanol | C23H34F3NO2

(2S)-2-[(7R)-3-Benzyl-4,4,7-trimethyloctahydro-2H-1,3-benzoxazin-2-yl]-1,1,1-trifluoro-3-methyl-2-butanol

  • Molecular FormulaC23H34F3NO2
  • Average mass413.517 Da
  • Monoisotopic mass413.254150 Da
  • ChemSpider ID30651003

  • defined stereocentres - 2 of 5 defined stereocentres

More details:

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

(2S)-2-[(7R)-3-Benzyl-4,4,7-trimethyloctahydro-2H-1,3-benzoxazin-2-yl]-1,1,1-trifluor-3-methyl-2-butanol [German] [ACD/IUPAC Name]
(2S)-2-[(7R)-3-Benzyl-4,4,7-trimethyloctahydro-2H-1,3-benzoxazin-2-yl]-1,1,1-trifluoro-3-methyl-2-butanol [ACD/IUPAC Name]
(2S)-2-[(7R)-3-Benzyl-4,4,7-triméthyloctahydro-2H-1,3-benzoxazin-2-yl]-1,1,1-trifluoro-3-méthyl-2-butanol [French] [ACD/IUPAC Name]
2H-1,3-Benzoxazine-2-methanol, octahydro-4,4,7-trimethyl-α-(1-methylethyl)-3-(phenylmethyl)-α-(trifluoromethyl)-, (αS,7R)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 458.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 231.3±28.7 °C
Index of Refraction: 1.489
Molar Refractivity: 108.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.16
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 106388.59
ACD/KOC (pH 5.5): 111488.18
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 222120.23
ACD/KOC (pH 7.4): 232767.27
Polar Surface Area: 33 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 374.3±3.0 cm3

Click to predict properties on the Chemicalize site


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