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CAS 22001-17-8 1-Azido-3-(trifluoroMethyl)benzene solution molecular structure lightbox
CAS RN: 22001-17-8

1-Azido-3-(trifluoroMethyl)benzene solution

  • Product code: SSC-105835
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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 22001-17-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

22001-17-8 / 1-azido-3-(trifluoromethyl)benzene

Standard CAS: 22001-17-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22001-17-8
Multi CAS
No
Molecular Formula
C7H4F3N3
Molecular Weight
187.120000
Exact Mass
187.035732
SMILES
C1=CC(=CC(=C1)N=[N+]=[N-])C(F)(F)F
InChI
InChI=1S/C7H4F3N3/c8-7(9,10)5-2-1-3-6(4-5)12-13-11/h1-4H
InChIKey
GIDLBMJGNCUXLD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.25
TPSA
48.76

LogP / Solubility

WLOGP
3.65
MLOGP
3.21
XLogP3
4
Consensus LogP
3.62
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.73
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.27

Drug-likeness / Medicinal Chemistry

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

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