Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
885271-86-3 / 2-[4-(trifluoromethoxy)phenyl]-1H-imidazole
Basic Information
CAS
885271-86-3
Multi CAS
No
Molecular Formula
C10H7F3N2O
Molecular Weight
228.170000
Exact Mass
228.051047
SMILES
C1=CC(=CC=C1C2=NC=CN2)OC(F)(F)F
InChI
InChI=1S/C10H7F3N2O/c11-10(12,13)16-8-3-1-7(2-4-8)9-14-5-6-15-9/h1-6H,(H,14,15)
InChIKey
CQPVUIDPCVCNCE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.71
TPSA
37.91
LogP / Solubility
WLOGP
2.98
MLOGP
2.62
XLogP3
3.1
Consensus LogP
2.9
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2
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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