CAS RN: 1214362-82-9
1-(5-chloro-2-(trifluoromethyl)phenyl)ethanone
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.20250321 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1214362-82-9
- Purity/Analytical Methods: >99.0%
1214362-82-9 / 1-[5-chloro-2-(trifluoromethyl)phenyl]ethanone
Basic Information
CAS
1214362-82-9
Multi CAS
No
Molecular Formula
C9H6ClF3O
Molecular Weight
222.590000
Exact Mass
222.005927
SMILES
CC(=O)C1=C(C=CC(=C1)Cl)C(F)(F)F
InChI
InChI=1S/C9H6ClF3O/c1-5(14)7-4-6(10)2-3-8(7)9(11,12)13/h2-4H,1H3
InChIKey
TWLUWOSORHATSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
46.46
TPSA
17.07
LogP / Solubility
WLOGP
3.56
MLOGP
3.14
XLogP3
3.1
Consensus LogP
3.27
Log S (ESOL)
-3.71
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.18
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)
-1.55
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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