CAS RN: 2288709-48-6
1-Ethyl-7-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline
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.20251103 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2288709-48-6
- Purity/Analytical Methods: >99.0%
2288709-48-6 / 1-ethyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinoline
Basic Information
CAS
2288709-48-6
Multi CAS
No
Molecular Formula
C12H14F3N
Molecular Weight
229.240000
Exact Mass
229.107834
SMILES
CCN1CCCC2=C1C=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H14F3N/c1-2-16-7-3-4-9-5-6-10(8-11(9)16)12(13,14)15/h5-6,8H,2-4,7H2,1H3
InChIKey
IQPWFRSAVPKVPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
57.65
TPSA
3.24
LogP / Solubility
WLOGP
3.48
MLOGP
3.06
XLogP3
3.7
Consensus LogP
3.41
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.95
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
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)
-1.65
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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