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CAS 1007235-33-7 5-Fluoro-2-(trifluoroMethyl)-1H-indole molecular structure lightbox
CAS RN: 1007235-33-7

5-Fluoro-2-(trifluoroMethyl)-1H-indole

  • Product code: SSC-001415
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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 1007235-33-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1007235-33-7 / 5-fluoro-2-(trifluoromethyl)-1H-indole

5-Fluoro-2-(trifluoromethyl)-1H-indole | DTXSID10743931 | RefChem:303128

Standard CAS: 1007235-33-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1007235-33-7
Multi CAS
No
Molecular Formula
C9H5F4N
Molecular Weight
203.140000
Exact Mass
203.035812
SMILES
C1=CC2=C(C=C1F)C=C(N2)C(F)(F)F
InChI
InChI=1S/C9H5F4N/c10-6-1-2-7-5(3-6)4-8(14-7)9(11,12)13/h1-4,14H
InChIKey
HOPKHXWALKWODA-UHFFFAOYSA-N
Synonyms
5-Fluoro-2-(trifluoromethyl)-1H-indole DTXSID10743931 RefChem:303128 DTXCID50694675 MFCD19689276

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
43.26
TPSA
15.79

LogP / Solubility

WLOGP
3.33
MLOGP
2.93
XLogP3
2.7
Consensus LogP
2.99
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-1.6

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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