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CAS 1260853-47-1 2-(2-broMoethyl)-1,3,5-trifluorobenzene molecular structure lightbox
CAS RN: 1260853-47-1

2-(2-broMoethyl)-1,3,5-trifluorobenzene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251110 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1260853-47-1
  • Purity/Analytical Methods: >99.0%
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1260853-47-1 / 2-(2-bromoethyl)-1,3,5-trifluorobenzene

Standard CAS: 1260853-47-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260853-47-1
Multi CAS
No
Molecular Formula
C8H6BrF3
Molecular Weight
239.030000
Exact Mass
237.960500
SMILES
C1=C(C=C(C(=C1F)CCBr)F)F
InChI
InChI=1S/C8H6BrF3/c9-2-1-6-7(11)3-5(10)4-8(6)12/h3-4H,1-2H2
InChIKey
CXIWXQWYAVIRCN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
43.81
TPSA
0.0000

LogP / Solubility

WLOGP
3.04
MLOGP
2.68
XLogP3
3.2
Consensus LogP
2.97
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.72
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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