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CAS 1135283-83-8 5-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde molecular structure lightbox
CAS RN: 1135283-83-8

5-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde

  • Product code: SSC-013646
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1135283-83-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1135283-83-8 / 5-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde

5-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde | 5-(trifluoromethyl)benzo[b]thiophene-2-carbaldehyde | MFCD11841054

Standard CAS: 1135283-83-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1135283-83-8
Multi CAS
No
Molecular Formula
C10H5F3OS
Molecular Weight
230.210000
Exact Mass
230.001320
SMILES
C1=CC2=C(C=C1C(F)(F)F)C=C(S2)C=O
InChI
InChI=1S/C10H5F3OS/c11-10(12,13)7-1-2-9-6(3-7)4-8(5-14)15-9/h1-5H
InChIKey
DTIDFIVAOCVTND-UHFFFAOYSA-N
Synonyms
5-(trifluoromethyl)-1-benzothiophene-2-carbaldehyde 5-(trifluoromethyl)benzo[b]thiophene-2-carbaldehyde MFCD11841054 SCHEMBL12095336 SBB097568

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
52.21
TPSA
17.07

LogP / Solubility

WLOGP
3.73
MLOGP
3.29
XLogP3
3.6
Consensus LogP
3.54
Log S (ESOL)
-4
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.14
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.37
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)
-1.47

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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