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CAS 1260658-60-3 5-bromo-7-(trifluoromethyl)-1H-indole molecular structure lightbox
CAS RN: 1260658-60-3

5-bromo-7-(trifluoromethyl)-1H-indole

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250307 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1260658-60-3
  • Purity/Analytical Methods: >99.0%
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1260658-60-3 / 5-bromo-7-(trifluoromethyl)-1H-indole

Standard CAS: 1260658-60-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260658-60-3
Multi CAS
No
Molecular Formula
C9H5BrF3N
Molecular Weight
264.040000
Exact Mass
262.955750
SMILES
C1=CNC2=C(C=C(C=C21)Br)C(F)(F)F
InChI
InChI=1S/C9H5BrF3N/c10-6-3-5-1-2-14-8(5)7(4-6)9(11,12)13/h1-4,14H
InChIKey
MUEZLIMDSQLWFD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51
TPSA
15.79

LogP / Solubility

WLOGP
3.95
MLOGP
3.48
XLogP3
3.6
Consensus LogP
3.68
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.58
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.53

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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