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CAS 134130-31-7 Benzene, 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-(trifluoromethyl)- molecular structure lightbox
CAS RN: 134130-31-7

Benzene, 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-(trifluoromethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251203 100mg / 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS134130-31-7
  • Purity/Analytical Methods: >99.0%
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134130-31-7 / 1-(2-bromo-1,1,2,2-tetrafluoroethoxy)-3-(trifluoromethyl)benzene

Standard CAS: 134130-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
134130-31-7
Multi CAS
No
Molecular Formula
C9H4BrF7O
Molecular Weight
341.020000
Exact Mass
339.933370
SMILES
C1=CC(=CC(=C1)OC(C(F)(F)Br)(F)F)C(F)(F)F
InChI
InChI=1S/C9H4BrF7O/c10-8(14,15)9(16,17)18-6-3-1-2-5(4-6)7(11,12)13/h1-4H
InChIKey
PTRJMHVKLNYXGS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
50.89
TPSA
9.23

LogP / Solubility

WLOGP
4.66
MLOGP
4.12
XLogP3
5.1
Consensus LogP
4.63
Log S (ESOL)
-4.94
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
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
No
Log Kp (skin permeation)
-1.49

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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