CAS RN: 42916-66-5
1-(4-TRIFLUOROMETHYL-PHENYL)-PENTAN-1-ONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250202 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS42916-66-5
- Purity/Analytical Methods: >99.0%
42916-66-5 / 1-[4-(trifluoromethyl)phenyl]pentan-1-one
Basic Information
CAS
42916-66-5
Multi CAS
No
Molecular Formula
C12F3H13O
Molecular Weight
230.230000
Exact Mass
230.091850
InChI
InChI=1S/C12H13F3O/c1-2-3-4-11(16)9-5-7-10(8-6-9)12(13,14)15/h5-8H,2-4H2,1H3
InChIKey
YCECQFKWCCEISA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
55.3
TPSA
17.07
LogP / Solubility
WLOGP
4.08
MLOGP
3.59
XLogP3
3.9
Consensus LogP
3.86
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.23
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 42916-67-6
- Product Code: starshine_CAS42916-67-6
- Purity/Analytical method: >99.0%
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