CAS RN: 2189704-71-8
2-(2-Ethylhexyl)-3-fluorothiophene
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.20250517 | 100mg / 250mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2189704-71-8
- Purity/Analytical Methods: >99.0%
2189704-71-8 / 2-(2-ethylhexyl)-3-fluorothiophene
Basic Information
CAS
2189704-71-8
Multi CAS
No
Molecular Formula
C12H19FS
Molecular Weight
214.340000
Exact Mass
214.119150
SMILES
CCCCC(CC)CC1=C(C=CS1)F
InChI
InChI=1S/C12H19FS/c1-3-5-6-10(4-2)9-12-11(13)7-8-14-12/h7-8,10H,3-6,9H2,1-2H3
InChIKey
RJWWALPDHADCLW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.67
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
61.29
TPSA
28.2000
LogP / Solubility
WLOGP
4.65
MLOGP
4.09
XLogP3
5.5
Consensus LogP
4.75
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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