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CAS 1394291-54-3 2-Bromo-4-chloro-5-iodobenzotrifluoride molecular structure lightbox
CAS RN: 1394291-54-3

2-Bromo-4-chloro-5-iodobenzotrifluoride

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Batch No.PackageAvailabilityInquiry
Batchno.20260508 250mg Out of stock Inquiry
  • Product code: starshine_CAS1394291-54-3
  • Purity/Analytical Methods: >99.0%
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1394291-54-3 / 1-bromo-5-chloro-4-iodo-2-(trifluoromethyl)benzene

Standard CAS: 1394291-54-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1394291-54-3
Multi CAS
No
Molecular Formula
C7H2BrClF3I
Molecular Weight
385.350000
Exact Mass
383.802520
SMILES
C1=C(C(=CC(=C1I)Cl)Br)C(F)(F)F
InChI
InChI=1S/C7H2BrClF3I/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H
InChIKey
KQUBVTJSFLADRN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
Molar refractivity
56.87
TPSA
0.0000

LogP / Solubility

WLOGP
4.73
MLOGP
4.18
XLogP3
4.8
Consensus LogP
4.57
Log S (ESOL)
-5.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.09
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.72

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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