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CAS 1086393-41-0 2,2,2-TRIFLUORO-1-(4-METHOXY-1H-INDOL-3-YL)ETHANONE molecular structure lightbox
CAS RN: 1086393-41-0

2,2,2-TRIFLUORO-1-(4-METHOXY-1H-INDOL-3-YL)ETHANONE

  • Product code: SSC-009929
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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 1086393-41-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

1086393-41-0 / 2,2,2-trifluoro-1-(4-methoxy-1H-indol-3-yl)ethanone

2,2,2-Trifluoro-1-(4-methoxy-3-indolyl)ethanone | MFCD11840219 | 2,2,2-Trifluoro-1-(4-methoxy-1H-indol-3-yl)ethan-1-one

Standard CAS: 1086393-41-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1086393-41-0
Multi CAS
No
Molecular Formula
C11H8F3NO2
Molecular Weight
243.180000
Exact Mass
243.050713
SMILES
COC1=CC=CC2=C1C(=CN2)C(=O)C(F)(F)F
InChI
InChI=1S/C11H8F3NO2/c1-17-8-4-2-3-7-9(8)6(5-15-7)10(16)11(12,13)14/h2-5,15H,1H3
InChIKey
MOGTWVVVLKSCIN-UHFFFAOYSA-N
Synonyms
2,2,2-Trifluoro-1-(4-methoxy-3-indolyl)ethanone MFCD11840219 2,2,2-Trifluoro-1-(4-methoxy-1H-indol-3-yl)ethan-1-one 2,2,2-trifluoro-1-(4-methoxy-1h-indol-3-yl)ethanone AC2866

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.24
TPSA
42.09

LogP / Solubility

WLOGP
2.92
MLOGP
2.58
XLogP3
2.8
Consensus LogP
2.77
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-2.13

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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