6-Fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-2H-1-benzazepin-2-one supplier

Name
2H-1-BENZAZEPIN-2-ONE 6-FLUORO-1,3,4,5-TETRAHYDRO-3-[4-[3-METHOXY-4-(4-METHYL-1H-IMIDAZOL-1-YL)PHENYL]-1H-1,2,3-TRIAZOL-1-YL]-1-(2,2,2-TRIFLUOROETHYL)-
EINECS
CAS No. 1093978-89-2
Density 1.43 g/cm³
Solubility
Melting Point
Formula C₂₅H₂₂F₄N₆O₂
Boiling Point 729.8 °C at 760 mmHg
Molecular Weight 514.47
Flash Point 395.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one;2H-1-benzazepin-2-one, 6-fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-;2H-1-Benzazepin-2-one 6-fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-;
PSA 78.07000
LogP 4.73470

6-Fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-2H-1-benzazepin-2-one Specification

The 6-Fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-2H-1-benzazepin-2-one, with the cas registry number 1093978-89-2, has the systematic name of 6-fluoro-3-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]-1-(2,2,2-trifluoroethyl)-4,5-dihydro-3H-1-benzazepin-2-one. The molecular formula of the chemical is C₂₅H₂₂F₄N₆O₂.

The characteristics of this chemical are as followings: (1)ACD/LogP: 4.43; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 4.41; (5)#H bond acceptors: 8; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 78.07 Å²; (9)Index of Refraction: 1.634; (10)Molar Refractivity: 127.93 cm³; (11)Molar Volume: 357.3 cm³; (12)Polarizability: 50.71×10^-24cm³; (13)Surface Tension: 46.3 dyne/cm; (14)Density: 1.43 g/cm³; (15)Flash Point: 395.2 °C; (16)Enthalpy of Vaporization: 106.53 kJ/mol; (17)Boiling Point: 729.8 °C at 760 mmHg; (18)Vapour Pressure: 3.73E-21 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Cc1cn(cn1)c2ccc(cc2OC)c3cn(nn3)C4CCc5c(cccc5F)N(C4=O)CC(F)(F)F
(2)InChI: InChI=1/C25H22F4N6O2/c1-15-11-33(14-30-15)21-8-6-16(10-23(21)37-2)19-12-35(32-31-19)22-9-7-17-18(26)4-3-5-20(17)34(24(22)36)13-25(27,28)29/h3-6,8,10-12,14,22H,7,9,13H2,1-2H3
(3)InChIKey: AAHNBILIYONQLX-UHFFFAOYAO

Product Name

2H-1-BENZAZEPIN-2-ONE 6-FLUORO-1,3,4,5-TETRAHYDRO-3-[4-[3-METHOXY-4-(4-METHYL-1H-IMIDAZOL-1-YL)PHENYL]-1H-1,2,3-TRIAZOL-1-YL]-1-(2,2,2-TRIFLUOROETHYL)-

6-Fluoro-1,3,4,5-tetrahydro-3-[4-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl]-1-(2,2,2-trifluoroethyl)-2H-1-benzazepin-2-one Specification

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