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CAS 1167055-96-0 1H-Indole, 7-chloro-4-(trifluoroMethyl)- molecular structure lightbox
CAS RN: 1167055-96-0

1H-Indole, 7-chloro-4-(trifluoroMethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250909 100mg / 250mg / 500mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1167055-96-0
  • Purity/Analytical Methods: >99.0%
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1167055-96-0 / 7-chloro-4-(trifluoromethyl)-1H-indole

7-chloro-4-(trifluoromethyl)-1H-indole | NYDLNXXLHYNGNZ-UHFFFAOYSA-N | DTXSID001283152

Standard CAS: 1167055-96-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1167055-96-0
Multi CAS
No
Molecular Formula
C9H5ClF3N
Molecular Weight
219.590000
Exact Mass
219.006261
SMILES
C1=CC(=C2C(=C1C(F)(F)F)C=CN2)Cl
InChI
InChI=1S/C9H5ClF3N/c10-7-2-1-6(9(11,12)13)5-3-4-14-8(5)7/h1-4,14H
InChIKey
NYDLNXXLHYNGNZ-UHFFFAOYSA-N
Synonyms
7-chloro-4-(trifluoromethyl)-1H-indole NYDLNXXLHYNGNZ-UHFFFAOYSA-N DTXSID001283152 SB15230 1H-Indole, 7-chloro-4-(trifluoroMethyl)-

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
48.31
TPSA
15.79

LogP / Solubility

WLOGP
3.84
MLOGP
3.38
XLogP3
3.6
Consensus LogP
3.61
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.13
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.27
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)
-1.33

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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