CAS RN: 845823-07-6
3′-CHLORO-2,2,2,5′-TETRAFLUOROACETOPHENONE
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.20250813 | 5g / 25g / 100g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS845823-07-6
- Purity/Analytical Methods: >99.0%
845823-07-6 / 1-(3-chloro-5-fluorophenyl)-2,2,2-trifluoroethanone
Basic Information
CAS
845823-07-6
Multi CAS
No
Molecular Formula
C8H3CLF4O
Molecular Weight
226.550000
Exact Mass
225.980855
InChI
InChI=1S/C8H3ClF4O/c9-5-1-4(2-6(10)3-5)7(14)8(11,12)13/h1-3H
InChIKey
TXTHWHNRQBDOSA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
41.8
TPSA
17.07
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
3.5
Consensus LogP
3.19
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
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)
-1.81
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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