CAS RN: 54672-12-7
N~1~,N~1~-dimethyl-2-(trifluoromethyl)-1,4-benzenediamine(SALTDATA: 2HCl)
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock1 grade group
- Product code: SSC-162469
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 | Shanghai | Inquiry |
54672-12-7 / 1-N,1-N-dimethyl-2-(trifluoromethyl)benzene-1,4-diamine
Basic Information
CAS
54672-12-7
Multi CAS
Yes
Molecular Formula
C9F3H11N2
Molecular Weight
204.190000
Exact Mass
204.087433
InChI
InChI=1S/C9H11F3N2/c1-14(2)8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,13H2,1-2H3
InChIKey
ZQEWNTUETRXSRX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.18
TPSA
29.26
LogP / Solubility
WLOGP
2.35
MLOGP
2.07
XLogP3
2.2
Consensus LogP
2.21
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
