CAS RN: 86479-06-3

Hexaflumuron

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  • Product code: starshine_CAS86479-06-3
  • Purity/Analytical Methods: >99.0%
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86479-06-3 / N-[[3,5-dichloro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoyl]-2,6-difluorobenzamide

Standard CAS: 86479-06-3 Multi CAS: Yes

Basic Information

CAS
86479-06-3
Multi CAS
Yes
Molecular Formula
C16H8CL2F6N2O3
Molecular Weight
461.100000
Exact Mass
459.981617
InChI
InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
InChIKey
RGNPBRKPHBKNKX-UHFFFAOYSA-N

Physical Properties

Melting Point
202-205 °C
Density
Relative density (water=1): 1.7 Density (at 20 °C): 1.68 g/cm³
Physical Description
Colorless or white solid; [ICSC] WHITE CRYSTALS OR POWDER.
Appearance
White solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
90.88
TPSA
67.43

LogP / Solubility

WLOGP
5.47
MLOGP
4.85
XLogP3
5.7
Consensus LogP
5.34
Log S (ESOL)
-6.12
Class (ESOL)
Insoluble
Log S (Ali)
-7.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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