CAS RN: 445-66-9
4-AMINO-3,5-DINITROBENZOTRIFLUORIDE
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS445-66-9
- Purity/Analytical Methods: >99.0%
445-66-9 / 2,6-dinitro-4-(trifluoromethyl)aniline
Basic Information
CAS
445-66-9
Multi CAS
Yes
Molecular Formula
C7F3H4N3O4
Molecular Weight
251.120000
Exact Mass
251.015390
InChI
InChI=1S/C7H4F3N3O4/c8-7(9,10)3-1-4(12(14)15)6(11)5(2-3)13(16)17/h1-2H,11H2
InChIKey
VACNDKUQVLNNLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
49.17
TPSA
112.3
LogP / Solubility
WLOGP
2.1
MLOGP
1.86
XLogP3
1.7
Consensus LogP
1.89
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
Class (SILICOS-IT)
Poorly 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)
-2.76
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
Customers Also Viewed
-
-
-
-
-
4-AMino-2-fluoro-5-nitroanisole[5-Fluoro-4-Methoxy-2-nitroaniline]
- CAS RN: 446-20-8
- Product Code: SSC-152623
-
![CAS 446-20-8 4-AMino-2-fluoro-5-nitroanisole[5-Fluoro-4-Methoxy-2-nitroaniline] molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/446-20-8.gif)
