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CAS 179062-06-7 4,5-DIAMINO-2-FLUOROBENZOTRIFLUORID molecular structure lightbox
CAS RN: 179062-06-7

4,5-DIAMINO-2-FLUOROBENZOTRIFLUORID

  • Product code: SSC-079781
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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: ＞97%
  • 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 179062-06-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

179062-06-7 / 4-fluoro-5-(trifluoromethyl)benzene-1,2-diamine

Standard CAS: 179062-06-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179062-06-7
Multi CAS
No
Molecular Formula
C7H6F4N2
Molecular Weight
194.130000
Exact Mass
194.046711
SMILES
C1=C(C(=CC(=C1N)N)F)C(F)(F)F
InChI
InChI=1S/C7H6F4N2/c8-4-2-6(13)5(12)1-3(4)7(9,10)11/h1-2H,12-13H2
InChIKey
WMKGEQCSIZQIEK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
2
H-bond donors
2
Molar refractivity
40.23
TPSA
52.04

LogP / Solubility

WLOGP
2.01
MLOGP
1.77
XLogP3
1.5
Consensus LogP
1.76
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-2.48

Drug-likeness / Medicinal Chemistry

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

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