CAS RN: 208844-07-9
2,6-DIFLUORO-4-(TRANS-4-ETHYLCYCLOHEXYL)-BENZONITRILE
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260321 | 100g | In stock | Shenzhen, Wuhan, Chengdu | Inquiry | |
| Batchno.20251127 | 25g | In stock | Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu | Inquiry | |
| Batchno.20260410 | 25g / 100g | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20260428 | 5g | In stock | Shanghai, Shenzhen, Tianjin, Chengdu | Inquiry |
- Product code: starshine_CAS208844-07-9
- Purity/Analytical Methods: >99.0%
208844-07-9 / 4-(4-ethylcyclohexyl)-2,6-difluorobenzonitrile
Basic Information
CAS
208844-07-9
Multi CAS
No
Molecular Formula
C15H17F2N
Molecular Weight
249.300000
Exact Mass
249.132906
SMILES
CCC1CCC(CC1)C2=CC(=C(C(=C2)F)C#N)F
InChI
InChI=1S/C15H17F2N/c1-2-10-3-5-11(6-4-10)12-7-14(16)13(9-18)15(17)8-12/h7-8,10-11H,2-6H2,1H3
InChIKey
AHMVWTCTRTWLHL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
66.06
TPSA
23.79
LogP / Solubility
WLOGP
4.52
MLOGP
3.98
XLogP3
5.2
Consensus LogP
4.57
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
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)
-1.03
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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