CAS RN: 229957-08-8
1-BROMO-2-NITRO-4,5-DI(TRIFLUOROMETHYL)BENZENE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250613 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS229957-08-8
- Purity/Analytical Methods: >99.0%
229957-08-8 / 1-bromo-2-nitro-4,5-bis(trifluoromethyl)benzene
Basic Information
CAS
229957-08-8
Multi CAS
No
Molecular Formula
C8H2BrF6NO2
Molecular Weight
338.000000
Exact Mass
336.917310
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])Br)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C8H2BrF6NO2/c9-5-1-3(7(10,11)12)4(8(13,14)15)2-6(5)16(17)18/h1-2H
InChIKey
JIJNLAOEXTXBRF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.8
TPSA
43.14
LogP / Solubility
WLOGP
4.39
MLOGP
3.88
XLogP3
4.2
Consensus LogP
4.16
Log S (ESOL)
-4.89
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.62
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
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
Customers Also Viewed
-
Fmoc-L-threonine monohydrate
- CAS RN: 229957-49-7
- Product Code: starshine_CAS229957-49-7
- Purity/Analytical method: >99.0%
-
-
H-ARG-PRO-ARG-LEU-SER-HIS-LYS-GLY-PRO-MET-PRO-PHE-OH
- CAS RN: 229961-08-4
- Product Code: starshine_CAS229961-08-4
- Purity/Analytical method: >99.0%
-
AGN 194310
- CAS RN: 229961-45-9
- Product Code: starshine_CAS229961-45-9
- Purity/Analytical method: >99.0%
-
-
