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CAS 1119282-66-4 1-(4-Chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone molecular structure lightbox
CAS RN: 1119282-66-4

1-(4-Chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone

  • Product code: SSC-012404
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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 1119282-66-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

1119282-66-4 / 1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone

1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone | 1-(4-Chloro-3-indolyl)-2,2,2-trifluoroethanone | MFCD15144532

Standard CAS: 1119282-66-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1119282-66-4
Multi CAS
No
Molecular Formula
C10H5ClF3NO
Molecular Weight
247.600000
Exact Mass
247.001176
SMILES
C1=CC2=C(C(=C1)Cl)C(=CN2)C(=O)C(F)(F)F
InChI
InChI=1S/C10H5ClF3NO/c11-6-2-1-3-7-8(6)5(4-15-7)9(16)10(12,13)14/h1-4,15H
InChIKey
BJHNBWVRFDXMNQ-UHFFFAOYSA-N
Synonyms
1-(4-chloro-1H-indol-3-yl)-2,2,2-trifluoroethanone 1-(4-Chloro-3-indolyl)-2,2,2-trifluoroethanone MFCD15144532 1-(4-Chloro-1H-indol-3-yl)-2,2,2-trifluoro-ethanone 1-(4-CHLORO-1H-INDOL-3-YL)-2,2,2-TRIFLUOROETHAN-1-ONE

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
53.69
TPSA
32.86

LogP / Solubility

WLOGP
3.57
MLOGP
3.14
XLogP3
4.1
Consensus LogP
3.6
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly 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)
-1.7

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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