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CAS 119757-51-6 1-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene molecular structure lightbox
CAS RN: 119757-51-6

1-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251125 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: SSC-020491
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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 119757-51-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

119757-51-6 / 1-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

1,2-Bis(4-(trifluoromethyl)phenyl)ethyne | Benzene, 1,1'-(1,2-ethynediyl)bis[4-(trifluoromethyl)- | 1-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene

Standard CAS: 119757-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119757-51-6
Multi CAS
No
Molecular Formula
C16H8F6
Molecular Weight
314.220000
Exact Mass
314.053019
SMILES
C1=CC(=CC=C1C#CC2=CC=C(C=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H8F6/c17-15(18,19)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(20,21)22/h3-10H
InChIKey
FRYNVLNXFPVXQT-UHFFFAOYSA-N
Synonyms
1,2-Bis(4-(trifluoromethyl)phenyl)ethyne Benzene, 1,1'-(1,2-ethynediyl)bis[4-(trifluoromethyl)- 1-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene MFCD28453762 1,2-Bis[4-(trifluoromethyl)phenyl]ethyne

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
68.87
TPSA
0.0000

LogP / Solubility

WLOGP
5.12
MLOGP
4.52
XLogP3
5.7
Consensus LogP
5.11
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.96
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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