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 | Beijing | Inquiry |
2055841-42-2 / 3-bromo-2,4,5-trifluoroaniline
Basic Information
CAS
2055841-42-2
Multi CAS
No
Molecular Formula
C6H3BrF3N
Molecular Weight
225.990000
Exact Mass
224.940100
SMILES
C1=C(C(=C(C(=C1F)F)Br)F)N
InChI
InChI=1S/C6H3BrF3N/c7-4-5(9)2(8)1-3(11)6(4)10/h1H,11H2
InChIKey
OYIVAXNGJISXFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
H-bond acceptors
1
H-bond donors
1
Molar refractivity
38.43
TPSA
26.02
LogP / Solubility
WLOGP
2.45
MLOGP
2.16
XLogP3
2.2
Consensus LogP
2.27
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.16
Class (SILICOS-IT)
Poorly 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)
-2.36
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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