![CAS 208338-50-5 4-[difluoro(3,4,5-trifluorophenoxy)Methyl]-4′-propyl-1,1′-bi(cyclohexyl) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/208338-50-5.gif)
CAS RN: 208338-50-5
4-[difluoro(3,4,5-trifluorophenoxy)Methyl]-4′-propyl-1,1′-bi(cyclohexyl)
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250629 | 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS208338-50-5
- Purity/Analytical Methods: >99.0%
208338-50-5 / 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene
Basic Information
CAS
208338-50-5
Multi CAS
No
Molecular Formula
C22H29F5O
Molecular Weight
404.500000
Exact Mass
404.213856
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C(OC3=CC(=C(C(=C3)F)F)F)(F)F
InChI
InChI=1S/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3
InChIKey
QCRXXWNFJYKLHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
6
H-bond acceptors
1
Molar refractivity
97.7
TPSA
9.23
LogP / Solubility
WLOGP
7.49
MLOGP
6.61
XLogP3
9.1
Consensus LogP
7.73
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-8.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.22
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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