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CAS 1096934-92-7 5-[4-Chloro-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde molecular structure lightbox
CAS RN: 1096934-92-7

5-[4-Chloro-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250328 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINC914905
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1096934-92-7 / 5-[4-chloro-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde

5-[4-chloro-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde | WTB93492 | CS-0258817

Standard CAS: 1096934-92-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1096934-92-7
Multi CAS
No
Molecular Formula
C12H6ClF3OS
Molecular Weight
290.690000
Exact Mass
289.977998
SMILES
C1=CC(=C(C=C1Cl)C(F)(F)F)C2=CC=C(S2)C=O
InChI
InChI=1S/C12H6ClF3OS/c13-7-1-3-9(10(5-7)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
InChIKey
WCXJCCMSVLLWRS-UHFFFAOYSA-N
Synonyms
5-[4-chloro-2-(trifluoromethyl)phenyl]thiophene-2-carbaldehyde WTB93492 CS-0258817 EN300-71487 G39325

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
65.15
TPSA
17.07

LogP / Solubility

WLOGP
4.9
MLOGP
4.32
XLogP3
4.6
Consensus LogP
4.61
Log S (ESOL)
-5.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
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)
-1.01

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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