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CAS 80172-04-9 3,4,5-TRIFLUOROBENZOTRIFLUORIDE molecular structure lightbox
CAS RN: 80172-04-9

3,4,5-TRIFLUOROBENZOTRIFLUORIDE

  • Product code: SSC-189136
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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 80172-04-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

80172-04-9 / 1,2,3-trifluoro-5-(trifluoromethyl)benzene

Standard CAS: 80172-04-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
80172-04-9
Multi CAS
Yes
Molecular Formula
C7F6H2
Molecular Weight
200.080000
Exact Mass
200.006069
InChI
InChI=1S/C7H2F6/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H
InChIKey
WIMUDCCCIFLMQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
6
Molar refractivity
31.32
TPSA
0.0000

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
3.1
Consensus LogP
2.99
Log S (ESOL)
-3.39
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
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)
-1.72

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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