CAS RN: 1805474-55-8
2-Bromo-6-(trifluoromethoxy)benzonitrile
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.20250707 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1805474-55-8
- Purity/Analytical Methods: >99.0%
1805474-55-8 / 2-bromo-6-(trifluoromethoxy)benzonitrile
Basic Information
CAS
1805474-55-8
Multi CAS
No
Molecular Formula
C8H3BrF3NO
Molecular Weight
266.010000
Exact Mass
264.935010
SMILES
C1=CC(=C(C(=C1)Br)C#N)OC(F)(F)F
InChI
InChI=1S/C8H3BrF3NO/c9-6-2-1-3-7(5(6)4-13)14-8(10,11)12/h1-3H
InChIKey
RCJQBUQGBXAPGI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.54
TPSA
33.02
LogP / Solubility
WLOGP
3.22
MLOGP
2.84
XLogP3
3.5
Consensus LogP
3.19
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly 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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
