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CAS 2149590-94-1 2-{Bromo-[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-fluoro-4-(trifluoromethyl)benzene molecular structure lightbox
CAS RN: 2149590-94-1

2-{Bromo-[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-fluoro-4-(trifluoromethyl)benzene

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Batchno.20250520 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2149590-94-1
  • Purity/Analytical Methods: >99.0%
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2149590-94-1 / 2-[bromo-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-fluoro-4-(trifluoromethyl)benzene

Standard CAS: 2149590-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2149590-94-1
Multi CAS
No
Molecular Formula
C15H7BrF8
Molecular Weight
419.110000
Exact Mass
417.960340
SMILES
C1=CC(=C(C=C1C(F)(F)F)C(C2=C(C=CC(=C2)C(F)(F)F)F)Br)F
InChI
InChI=1S/C15H7BrF8/c16-13(9-5-7(14(19,20)21)1-3-11(9)17)10-6-8(15(22,23)24)2-4-12(10)18/h1-6,13H
InChIKey
ZPEJMSNKEJDREA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
8
Molar refractivity
73.57
TPSA
0.0000

LogP / Solubility

WLOGP
6.49
MLOGP
5.73
XLogP3
6.1
Consensus LogP
6.11
Log S (ESOL)
-6.76
Class (ESOL)
Insoluble
Log S (Ali)
-7.68
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.01
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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