[email protected]
CAS 729-81-7 1,3,5-Tris(trifluoromethyl)benzene molecular structure lightbox
CAS RN: 729-81-7

1,3,5-Tris(trifluoromethyl)benzene

  • Product code: SSC-182382
GET A QUOTE
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: >97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 729-81-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

729-81-7 / 1,3,5-tris(trifluoromethyl)benzene

Standard CAS: 729-81-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
729-81-7
Multi CAS
Yes
Molecular Formula
C9F9H3
Molecular Weight
282.100000
Exact Mass
282.009104
InChI
InChI=1S/C9H3F9/c10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)9(16,17)18/h1-3H
InChIKey
ZMAUHKSOLPYPDB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
9
Molar refractivity
41.45
TPSA
0.0000

LogP / Solubility

WLOGP
4.74
MLOGP
4.18
XLogP3
4.6
Consensus LogP
4.51
Log S (ESOL)
-4.82
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us