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CAS 1403667-53-7 3-Bromo-2-(difluoromethyl)thiophene molecular structure lightbox
CAS RN: 1403667-53-7

3-Bromo-2-(difluoromethyl)thiophene

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260523 100mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1403667-53-7
  • Purity/Analytical Methods: >99.0%
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1403667-53-7 / 3-bromo-2-(difluoromethyl)thiophene

Standard CAS: 1403667-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1403667-53-7
Multi CAS
No
Molecular Formula
C5H3BrF2S
Molecular Weight
213.050000
Exact Mass
211.910690
SMILES
C1=CSC(=C1Br)C(F)F
InChI
InChI=1S/C5H3BrF2S/c6-3-1-2-9-4(3)5(7)8/h1-2,5H
InChIKey
RVVRTZUMHJRUIS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
36.98
TPSA
28.2000

LogP / Solubility

WLOGP
3.45
MLOGP
3.04
XLogP3
2.9
Consensus LogP
3.13
Log S (ESOL)
-3.68
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-1.57

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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