CAS RN: 1805580-11-3
Benzenamine, 2-bromo-3-fluoro-5-(trifluoromethyl)-
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.20250527 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1805580-11-3
- Purity/Analytical Methods: >99.0%
1805580-11-3 / 2-bromo-3-fluoro-5-(trifluoromethyl)aniline
Basic Information
CAS
1805580-11-3
Multi CAS
No
Molecular Formula
C7H4BrF4N
Molecular Weight
258.010000
Exact Mass
256.946320
SMILES
C1=C(C=C(C(=C1N)Br)F)C(F)(F)F
InChI
InChI=1S/C7H4BrF4N/c8-6-4(9)1-3(2-5(6)13)7(10,11)12/h1-2H,13H2
InChIKey
YBEHUJZOJJIDAZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
43.51
TPSA
26.02
LogP / Solubility
WLOGP
3.19
MLOGP
2.81
XLogP3
2.9
Consensus LogP
2.97
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.03
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
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