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CAS 425379-21-1 5′-Bromo-2′,6-difluorobiphenyl-2-carbonitrile molecular structure lightbox
CAS RN: 425379-21-1

5′-Bromo-2′,6-difluorobiphenyl-2-carbonitrile

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS425379-21-1
  • Purity/Analytical Methods: >99.0%
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425379-21-1 / 2-(5-bromo-2-fluorophenyl)-3-fluorobenzonitrile

Standard CAS: 425379-21-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
425379-21-1
Multi CAS
No
Molecular Formula
BC13H6NRf2
Molecular Weight
294.090000
Exact Mass
292.965170
InChI
InChI=1S/C13H6BrF2N/c14-9-4-5-11(15)10(6-9)13-8(7-17)2-1-3-12(13)16/h1-6H
InChIKey
MMTSYLQBJKCUQH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
64.21
TPSA
23.79

LogP / Solubility

WLOGP
4.27
MLOGP
3.77
XLogP3
4.2
Consensus LogP
4.08
Log S (ESOL)
-4.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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