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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
25753-22-4 / 2,4,6-tris(trifluoromethyl)aniline
Basic Information
CAS
25753-22-4
Multi CAS
No
Molecular Formula
C9H4F9N
Molecular Weight
297.120000
Exact Mass
297.020003
SMILES
C1=C(C=C(C(=C1C(F)(F)F)N)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H4F9N/c10-7(11,12)3-1-4(8(13,14)15)6(19)5(2-3)9(16,17)18/h1-2H,19H2
InChIKey
QIDUETMNCXXNKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.86
TPSA
26.02
LogP / Solubility
WLOGP
4.33
MLOGP
3.82
XLogP3
3.9
Consensus LogP
4.02
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.46
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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BROMO(1,10-PHENANTHROLINE)(TRIPHENYLPHOSPHINE)COPPER (I)
- CAS RN: 25753-84-8
- Product Code: starshine_CAS25753-84-8
- Purity/Analytical method: >99.0%
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