CAS RN: 2091636-18-7
1-(Bromomethyl)-1-(trifluoromethyl)cyclopentane
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260413 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2091636-18-7
- Purity/Analytical Methods: >99.0%
2091636-18-7 / 1-(bromomethyl)-1-(trifluoromethyl)cyclopentane
Basic Information
CAS
2091636-18-7
Multi CAS
No
Molecular Formula
C7H10BrF3
Molecular Weight
231.050000
Exact Mass
229.991800
SMILES
C1CCC(C1)(CBr)C(F)(F)F
InChI
InChI=1S/C7H10BrF3/c8-5-6(7(9,10)11)3-1-2-4-6/h1-5H2
InChIKey
HMBITMZBULNKBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.75
TPSA
0.0000
LogP / Solubility
WLOGP
3.5
MLOGP
3.09
XLogP3
3.8
Consensus LogP
3.46
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
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)
-1.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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