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Search term: BTAGTGWPDROBMG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | {[2-(1H-Benzotriazol-1-yl)-2-(3,4-difluorophenyl)-1,3-propanediyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) | C29H23F6N3O6P2

{[2-(1H-Benzotriazol-1-yl)-2-(3,4-difluorophenyl)-1,3-propanediyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid)

  • Molecular FormulaC29H23F6N3O6P2
  • Average mass685.447 Da
  • Monoisotopic mass685.096619 Da
  • ChemSpider ID394956

More details:

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

{[2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-(3,4-DIFLUOROPHENYL)PROPANE-1,3-DIYL]BIS[4,1-PHENYLENE(DIFLUOROMETHYLENE)]}BIS(PHOSPHONIC ACID)
{[2-(1H-Benzotriazol-1-yl)-2-(3,4-difluorophenyl)-1,3-propanediyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) [ACD/IUPAC Name]
{[2-(1H-Benzotriazol-1-yl)-2-(3,4-difluorphenyl)-1,3-propandiyl]bis[4,1-phenylen(difluormethylen)]}bis(phosphonsäure) [German] [ACD/IUPAC Name]
Acide {[2-(1H-benzotriazol-1-yl)-2-(3,4-difluorophényl)-1,3-propanediyl]bis[4,1-phénylène(difluorométhylène)]}bis(phosphonique) [French] [ACD/IUPAC Name]
Phosphonic acid, [[2-(1H-1,2,3-benzotriazol-1-yl)-2-(3,4-difluorophenyl)-1,3-propanediyl]bis[4,1-phenylene(difluoromethylene)]]bis- [ACD/Index Name]
({4-[2-(1H-1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethyl)phosphonic acid
{4-[2-(1,2,3-benzotriazol-1-yl)-3-{4-[difluoro(phosphono)methyl]phenyl}-2-(3,4-difluorophenyl)propyl]phenyl}difluoromethylphosphonic acid
Aryldifluoromethyl-Phosphonic Acid Inhibitor 3
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL267048/
P27

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

Density: 1.6±0.1 g/cm3
Boiling Point: 827.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.1±3.0 kJ/mol
Flash Point: 454.2±37.1 °C
Index of Refraction: 1.624
Molar Refractivity: 153.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 5.11
ACD/LogD (pH 5.5): -2.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.73
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 433.9±7.0 cm3

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