CAS RN: 140481-02-3
1-((4-TRIFLUOROMETHYLPHENYL)METHYL)-1H-PYRROLE-2,5-DIONE
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.20260426 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS140481-02-3
- Purity/Analytical Methods: >99.0%
140481-02-3 / 1-[[4-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
Basic Information
CAS
140481-02-3
Multi CAS
No
Molecular Formula
C12H8F3NO2
Molecular Weight
255.190000
Exact Mass
255.050713
SMILES
C1=CC(=CC=C1CN2C(=O)C=CC2=O)C(F)(F)F
InChI
InChI=1S/C12H8F3NO2/c13-12(14,15)9-3-1-8(2-4-9)7-16-10(17)5-6-11(16)18/h1-6H,7H2
InChIKey
KJLLZMMXXWAFCQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.14
TPSA
37.38
LogP / Solubility
WLOGP
2.13
MLOGP
1.88
XLogP3
1.9
Consensus LogP
1.97
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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