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CAS 1260890-74-1 2,2,2-Trifluoro-1-(7-nitro-3-indolyl)ethanone molecular structure lightbox
CAS RN: 1260890-74-1

2,2,2-Trifluoro-1-(7-nitro-3-indolyl)ethanone

  • Product code: SSC-032326
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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 1260890-74-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1260890-74-1 / 2,2,2-trifluoro-1-(7-nitro-1H-indol-3-yl)ethanone

Standard CAS: 1260890-74-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260890-74-1
Multi CAS
No
Molecular Formula
C10H5F3N2O3
Molecular Weight
258.150000
Exact Mass
258.025227
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])NC=C2C(=O)C(F)(F)F
InChI
InChI=1S/C10H5F3N2O3/c11-10(12,13)9(16)6-4-14-8-5(6)2-1-3-7(8)15(17)18/h1-4,14H
InChIKey
FSWXORLOQCGSJX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.34
TPSA
76

LogP / Solubility

WLOGP
2.82
MLOGP
2.49
XLogP3
2.7
Consensus LogP
2.67
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.92
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)
-2.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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