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CAS 2096337-75-4 2-[4-Bromo-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane molecular structure lightbox
CAS RN: 2096337-75-4

2-[4-Bromo-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250726 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2096337-75-4
  • Purity/Analytical Methods: >99.0%
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2096337-75-4 / 2-[4-bromo-2-fluoro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Standard CAS: 2096337-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096337-75-4
Multi CAS
No
Molecular Formula
C13H14BBrF4O2
Molecular Weight
368.960000
Exact Mass
368.020640
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)Br)C(F)(F)F
InChI
InChI=1S/C13H14BBrF4O2/c1-11(2)12(3,4)21-14(20-11)8-5-7(13(17,18)19)9(15)6-10(8)16/h5-6H,1-4H3
InChIKey
OMJWHTOKPXUEAI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
74.82
TPSA
18.46

LogP / Solubility

WLOGP
3.91
MLOGP
3.46
XLogP3
3.91
Consensus LogP
3.76
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.42
Class (SILICOS-IT)
Slightly soluble

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)
-2.2

Drug-likeness / Medicinal Chemistry

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

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