CAS RN: 72216-08-1
5-(4-TRIFLUOROMETHYL-PHENYL)-3,4-DIHYDRO2H-PYRROLE
- Product code: SSC-181768
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
72216-08-1 / 5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrole
Basic Information
CAS
72216-08-1
Multi CAS
No
Molecular Formula
C11F3H10N
Molecular Weight
213.200000
Exact Mass
213.076534
InChI
InChI=1S/C11H10F3N/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10/h3-6H,1-2,7H2
InChIKey
CQWLAMBVONGCJI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.08
TPSA
12.36
LogP / Solubility
WLOGP
3.29
MLOGP
2.9
XLogP3
2.6
Consensus LogP
2.93
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-1.69
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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