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CAS 1600511-62-3 5-Bromo-2,3-difluoro-N-methoxy-N-methylbenzamide molecular structure lightbox
CAS RN: 1600511-62-3

5-Bromo-2,3-difluoro-N-methoxy-N-methylbenzamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250116 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1600511-62-3
  • Purity/Analytical Methods: >99.0%
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1600511-62-3 / 5-bromo-2,3-difluoro-N-methoxy-N-methylbenzamide

Standard CAS: 1600511-62-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1600511-62-3
Multi CAS
No
Molecular Formula
C9H8BrF2NO2
Molecular Weight
280.070000
Exact Mass
278.970650
SMILES
CN(C(=O)C1=C(C(=CC(=C1)Br)F)F)OC
InChI
InChI=1S/C9H8BrF2NO2/c1-13(15-2)9(14)6-3-5(10)4-7(11)8(6)12/h3-4H,1-2H3
InChIKey
WAOXPSURYFJAFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
53.16
TPSA
29.54

LogP / Solubility

WLOGP
2.36
MLOGP
2.09
XLogP3
2.3
Consensus LogP
2.25
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
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)
-2.75

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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