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CAS 71682-94-5 3-OXO-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANENITRILE molecular structure lightbox
CAS RN: 71682-94-5

3-OXO-3-[4-(TRIFLUOROMETHYL)PHENYL]PROPANENITRILE

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250724 1g In stock Inquiry
Batchno.20250317 250mg In stock Inquiry
Batchno.20250619 5g In stock Inquiry
  • Product code: SSC-181260
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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: 0.25g, 1g, 5g
  • 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 71682-94-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

71682-94-5 / 3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile

Standard CAS: 71682-94-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71682-94-5
Multi CAS
No
Molecular Formula
C10F3H6NO
Molecular Weight
213.160000
Exact Mass
213.040148
InChI
InChI=1S/C10H6F3NO/c11-10(12,13)8-3-1-7(2-4-8)9(15)5-6-14/h1-4H,5H2
InChIKey
FSYIJSKUDBUEQZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
46
TPSA
40.86

LogP / Solubility

WLOGP
2.8
MLOGP
2.47
XLogP3
1.9
Consensus LogP
2.39
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-2.03

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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