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CAS 2096331-43-8 3,5-Difluoro-4-propoxyphenylboronic acid molecular structure lightbox
CAS RN: 2096331-43-8

3,5-Difluoro-4-propoxyphenylboronic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260118 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2096331-43-8
  • Purity/Analytical Methods: >99.0%
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2096331-43-8 / (3,5-difluoro-4-propoxyphenyl)boronic acid

Standard CAS: 2096331-43-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2096331-43-8
Multi CAS
No
Molecular Formula
C9H11BF2O3
Molecular Weight
215.990000
Exact Mass
216.076931
SMILES
B(C1=CC(=C(C(=C1)F)OCCC)F)(O)O
InChI
InChI=1S/C9H11BF2O3/c1-2-3-15-9-7(11)4-6(10(13)14)5-8(9)12/h4-5,13-14H,2-3H2,1H3
InChIKey
NGMFHAGRFNZKKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.97
TPSA
49.69

LogP / Solubility

WLOGP
0.43
MLOGP
0.38
XLogP3
0.43
Consensus LogP
0.41
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.9
Class (SILICOS-IT)
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)
-3.73

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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