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CAS 216766-04-0 3-bromo-2-isopropoxy-5-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 216766-04-0

3-bromo-2-isopropoxy-5-(trifluoromethyl)pyridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250222 5g / 25g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS216766-04-0
  • Purity/Analytical Methods: >99.0%
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216766-04-0 / 3-bromo-2-propan-2-yloxy-5-(trifluoromethyl)pyridine

Standard CAS: 216766-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
216766-04-0
Multi CAS
No
Molecular Formula
C9H9BrF3NO
Molecular Weight
284.070000
Exact Mass
282.981960
SMILES
CC(C)OC1=C(C=C(C=N1)C(F)(F)F)Br
InChI
InChI=1S/C9H9BrF3NO/c1-5(2)15-8-7(10)3-6(4-14-8)9(11,12)13/h3-5H,1-2H3
InChIKey
BHHAXQRZFPLLCW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
52.7
TPSA
22.12

LogP / Solubility

WLOGP
3.65
MLOGP
3.22
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly 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)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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