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CAS 66332-96-5 FLUTOLANIL molecular structure lightbox
CAS RN: 66332-96-5

FLUTOLANIL

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  • Product code: starshine_CAS66332-96-5
  • Purity/Analytical Methods: >99.0%
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66332-96-5 / N-(3-propan-2-yloxyphenyl)-2-(trifluoromethyl)benzamide

Standard CAS: 66332-96-5 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
66332-96-5
Multi CAS
No
Molecular Formula
C17F3H16NO2
Molecular Weight
323.310000
Exact Mass
323.113313
InChI
InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)
InChIKey
PTCGDEVVHUXTMP-UHFFFAOYSA-N

Physical Properties

Melting Point
108 °C 100-107 °C
Density
1.32 g/cu cm at 20 °C 1.3 g/cm³
Physical Description
COLOURLESS-TO-WHITE CRYSTALS.
Appearance
White, crystalline solid Colorless crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
81.6
TPSA
38.33

LogP / Solubility

WLOGP
4.74
MLOGP
4.19
XLogP3
3.7
Consensus LogP
4.21
Log S (ESOL)
-4.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.18
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
No
Log Kp (skin permeation)
-1.32

Drug-likeness / Medicinal Chemistry

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

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