CAS RN: 832738-17-7
4,4,4-TRIFLUORO-1-(4-ISOPROPYL-PHENYL)-BUTANE-1,3-DIONE
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS832738-17-7
- Purity/Analytical Methods: >99.0%
832738-17-7 / 4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butane-1,3-dione
Basic Information
CAS
832738-17-7
Multi CAS
Yes
Molecular Formula
C13F3H13O2
Molecular Weight
258.240000
Exact Mass
258.086764
InChI
InChI=1S/C13H13F3O2/c1-8(2)9-3-5-10(6-4-9)11(17)7-12(18)13(14,15)16/h3-6,8H,7H2,1-2H3
InChIKey
RBHOXSNQVCLOCL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
60.54
TPSA
34.14
LogP / Solubility
WLOGP
3.51
MLOGP
3.1
XLogP3
3.7
Consensus LogP
3.44
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
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)
-1.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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