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CAS 866132-24-3 1-(3-Chloro-5-(trifluoroMethyl)pyridin-2-yl)butane-1,3-dione molecular structure lightbox
CAS RN: 866132-24-3

1-(3-Chloro-5-(trifluoroMethyl)pyridin-2-yl)butane-1,3-dione

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  • Product code: starshine_CAS866132-24-3
  • Purity/Analytical Methods: >99.0%
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866132-24-3 / 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butane-1,3-dione

Standard CAS: 866132-24-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
866132-24-3
Multi CAS
Yes
Molecular Formula
C10H7CLF3NO2
Molecular Weight
265.610000
Exact Mass
265.011741
InChI
InChI=1S/C10H7ClF3NO2/c1-5(16)2-8(17)9-7(11)3-6(4-15-9)10(12,13)14/h3-4H,2H2,1H3
InChIKey
ORIMZPBSSPWALH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
53.88
TPSA
47.03

LogP / Solubility

WLOGP
2.92
MLOGP
2.57
XLogP3
2.2
Consensus LogP
2.56
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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