ChemSpider 2D Image | 4-({4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid | C23H24F3N3O4

4-({4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid

  • Molecular FormulaC23H24F3N3O4
  • Average mass463.450 Da
  • Monoisotopic mass463.171906 Da
  • ChemSpider ID25037447

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-({4-[(3R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid [ACD/IUPAC Name]
4-({4-[(3R)-3-Amino-4-(2,4,5-trifluorphenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
Acide 4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophényl)butanoyl]-1,4-diazépan-1-yl}carbonyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[4-[(3R)-3-amino-1-oxo-4-(2,4,5-trifluorophenyl)butyl]hexahydro-1H-1,4-diazepin-1-yl]carbonyl]- [ACD/Index Name]
AJH

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

Density: 1.4±0.1 g/cm3
Boiling Point: 680.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.9±3.0 kJ/mol
Flash Point: 365.3±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.05
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 337.5±3.0 cm3

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