CAS RN: 54672-09-2
2-TRIFLUOROMETHYL-N,N-DIMETHYL-4-NITROANILINE
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260517 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS54672-09-2
- Purity/Analytical Methods: >99.0%
54672-09-2 / N,N-dimethyl-4-nitro-2-(trifluoromethyl)aniline
Basic Information
CAS
54672-09-2
Multi CAS
No
Molecular Formula
C9F3H9N2O2
Molecular Weight
234.170000
Exact Mass
234.061612
InChI
InChI=1S/C9H9F3N2O2/c1-13(2)8-4-3-6(14(15)16)5-7(8)9(10,11)12/h3-5H,1-2H3
InChIKey
OIZCWRMHLSZGKT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.43
TPSA
46.38
LogP / Solubility
WLOGP
2.68
MLOGP
2.36
XLogP3
2.8
Consensus LogP
2.61
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.25
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
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