CAS RN: 2256708-71-9
3-(4-bromo-2-(trifluoromethyl)phenyl)tetrahydro-2H-pyran
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.20251102 | 20mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH889636
2256708-71-9 / 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane
Basic Information
CAS
2256708-71-9
Multi CAS
No
Molecular Formula
C12H12BrF3O
Molecular Weight
309.120000
Exact Mass
308.002360
SMILES
C1CC(COC1)C2=C(C=C(C=C2)Br)C(F)(F)F
InChI
InChI=1S/C12H12BrF3O/c13-9-3-4-10(8-2-1-5-17-7-8)11(6-9)12(14,15)16/h3-4,6,8H,1-2,5,7H2
InChIKey
ZFXFEXQFAQQABZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
61.94
TPSA
9.23
LogP / Solubility
WLOGP
4.36
MLOGP
3.85
XLogP3
3.9
Consensus LogP
4.04
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.41
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.51
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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