CAS RN: 461-92-7
1,1,1-TRIFLUORO-6-METHYLHEPTANE-2,4-DIONE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS461-92-7
- Purity/Analytical Methods: >99.0%
461-92-7 / 1,1,1-trifluoro-6-methylheptane-2,4-dione
Basic Information
CAS
461-92-7
Multi CAS
Yes
Molecular Formula
C8F3H11O2
Molecular Weight
196.170000
Exact Mass
196.071114
InChI
InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3
InChIKey
XWBVTGFPQXBNOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
40.14
TPSA
34.14
LogP / Solubility
WLOGP
2.12
MLOGP
1.87
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.7
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.18
Class (SILICOS-IT)
Poorly 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)
-2.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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