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CAS 1260793-83-6 2,2,2-Trifluoro-1-(5-fluoro-3-indolyl)ethanone molecular structure lightbox
CAS RN: 1260793-83-6

2,2,2-Trifluoro-1-(5-fluoro-3-indolyl)ethanone

  • Product code: SSC-032090
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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: 5g
  • 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 1260793-83-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1260793-83-6 / 2,2,2-trifluoro-1-(5-fluoro-1H-indol-3-yl)ethanone

Standard CAS: 1260793-83-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260793-83-6
Multi CAS
No
Molecular Formula
C10H5F4NO
Molecular Weight
231.150000
Exact Mass
231.030726
SMILES
C1=CC2=C(C=C1F)C(=CN2)C(=O)C(F)(F)F
InChI
InChI=1S/C10H5F4NO/c11-5-1-2-8-6(3-5)7(4-15-8)9(16)10(12,13)14/h1-4,15H
InChIKey
FLANFJSKSRXMQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.64
TPSA
32.86

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
3.5
Consensus LogP
3.08
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.96

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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