CAS RN: 16583-02-1
2-Bromo-3,4,5,6-tetrafluorobenzonitrile
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.20250612 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB888019
16583-02-1 / 2-bromo-3,4,5,6-tetrafluorobenzonitrile
Basic Information
CAS
16583-02-1
Multi CAS
No
Molecular Formula
C7BrF4N
Molecular Weight
253.980000
Exact Mass
252.915020
SMILES
C(#N)C1=C(C(=C(C(=C1Br)F)F)F)F
InChI
InChI=1S/C7BrF4N/c8-3-2(1-13)4(9)6(11)7(12)5(3)10
InChIKey
USIQSEVWPHCOSR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
H-bond acceptors
1
Molar refractivity
38.69
TPSA
23.79
LogP / Solubility
WLOGP
2.88
MLOGP
2.54
XLogP3
2.7
Consensus LogP
2.71
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.7
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)
-2.23
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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