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CAS 116714-46-6 Novaluron molecular structure lightbox
CAS RN: 116714-46-6

Novaluron

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Batchno.20250108 1g In stock Shanghai, Tianjin Inquiry
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  • Product code: starshine_CAS116714-46-6
  • Purity/Analytical Methods: >99.0%
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116714-46-6 / N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide

Novaluron | Rimon | Pedestal

Standard CAS: 116714-46-6 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
116714-46-6
Multi CAS
No
Molecular Formula
C17H9ClF8N2O4
Molecular Weight
492.700000
Exact Mass
492.012310
SMILES
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
InChI
InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
InChIKey
NJPPVKZQTLUDBO-UHFFFAOYSA-N
Synonyms
Novaluron Rimon Pedestal Benzamide, N-[[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]amino]carbonyl]-2,6-difluoro- Z8H1B3CW0B

Physical Properties

Melting Point
176-179 °C
Density
1.66 g/cu cm
Physical Description
Colorless solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.18
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
91.91
TPSA
76.66

LogP / Solubility

WLOGP
5.38
MLOGP
4.77
XLogP3
5.8
Consensus LogP
5.32
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
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)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Environmental Hazard Health Hazard
Signal
Warning Danger
GHS Hazard Statements
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501 P260, P264, P270, P273, P319, P391, and P501

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