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CAS 179062-05-6 5-AMINO-2-FLUORO-4-NITROBENZOTRIFLUORIDE molecular structure lightbox
CAS RN: 179062-05-6

5-AMINO-2-FLUORO-4-NITROBENZOTRIFLUORIDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251020 1g / 5g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-079780
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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 179062-05-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Beijing Inquiry

179062-05-6 / 4-fluoro-2-nitro-5-(trifluoromethyl)aniline

Standard CAS: 179062-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179062-05-6
Multi CAS
No
Molecular Formula
C7H4F4N2O2
Molecular Weight
224.110000
Exact Mass
224.020890
SMILES
C1=C(C(=CC(=C1N)[N+](=O)[O-])F)C(F)(F)F
InChI
InChI=1S/C7H4F4N2O2/c8-4-2-6(13(14)15)5(12)1-3(4)7(9,10)11/h1-2H,12H2
InChIKey
WOSGMZUIHAFPSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.47
TPSA
69.16

LogP / Solubility

WLOGP
2.33
MLOGP
2.06
XLogP3
2.6
Consensus LogP
2.33
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly 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)
-2.43

Drug-likeness / Medicinal Chemistry

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

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