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CAS 444581-46-8 1-Bromo-2-(1,1-difluoroethyl)benzene molecular structure lightbox
CAS RN: 444581-46-8

1-Bromo-2-(1,1-difluoroethyl)benzene

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260405 1g In stock Inquiry
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  • Product code: starshine_CAS444581-46-8
  • Purity/Analytical Methods: >99.0%
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444581-46-8 / 1-bromo-2-(1,1-difluoroethyl)benzene

Standard CAS: 444581-46-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
444581-46-8
Multi CAS
No
Molecular Formula
BC8H7Rf2
Molecular Weight
221.040000
Exact Mass
219.969920
InChI
InChI=1S/C8H7BrF2/c1-8(10,11)6-4-2-3-5-7(6)9/h2-5H,1H3
InChIKey
XZJWDIHNMMLGLA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.71
TPSA
0.0000

LogP / Solubility

WLOGP
3.56
MLOGP
3.14
XLogP3
3.4
Consensus LogP
3.37
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.54

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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