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CAS 101463-69-8 Flufenoxuron molecular structure lightbox
CAS RN: 101463-69-8

Flufenoxuron

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  • Product code: starshine_CAS101463-69-8
  • Purity/Analytical Methods: >99.0%
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101463-69-8 / N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide

Flufenoxuron | Cascade | DTXSID1041978

Standard CAS: 101463-69-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
101463-69-8
Multi CAS
No
Molecular Formula
C21H11ClF6N2O3
Molecular Weight
488.800000
Exact Mass
488.036239
SMILES
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F
InChI
InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
InChIKey
RYLHNOVXKPXDIP-UHFFFAOYSA-N
Synonyms
Flufenoxuron Cascade DTXSID1041978 OD068OSS0N N-(((4-(2-chloro-4-(trifluoromethyl)phenoxy)-2-fluorophenyl)amino)carbonyl)-2,6-difluorobenzamide

Physical Properties

Melting Point
169-172 °C (decomposes)
Density
Relative density = 1.57 g/mL
Appearance
Colorless crystals White crystalline solid
State
Solid
Storage Conditions
Store under cool, dry conditions.

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
105.77
TPSA
67.43

LogP / Solubility

WLOGP
6.53
MLOGP
5.78
XLogP3
6.3
Consensus LogP
6.2
Log S (ESOL)
-7.12
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.06

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H362: May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] 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] H362 (99.3%): May cause harm to breast-fed children [Reproductive toxicity, effects on or via lactation] H400 (99.3%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P203, P260, P263, P264, P270, P273, P318, P391, and P501 P273, P391, and P501

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