[email protected]
CAS 1187983-97-6 2-(Trifluoromethoxy)-4-bromobenzonitrile molecular structure lightbox
CAS RN: 1187983-97-6

2-(Trifluoromethoxy)-4-bromobenzonitrile

  • Product code: SSC-018893
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: ≥95%
  • 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 1187983-97-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1187983-97-6 / 4-bromo-2-(trifluoromethoxy)benzonitrile

4-Bromo-2-(trifluoromethoxy)benzonitrile | 2-(Trifluoromethoxy)-4-bromobenzonitrile | MFCD12761591

Standard CAS: 1187983-97-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187983-97-6
Multi CAS
Yes
Molecular Formula
C8H3BrF3NO
Molecular Weight
266.010000
Exact Mass
264.935010
SMILES
C1=CC(=C(C=C1Br)OC(F)(F)F)C#N
InChI
InChI=1S/C8H3BrF3NO/c9-6-2-1-5(4-13)7(3-6)14-8(10,11)12/h1-3H
InChIKey
BSDMYPNZFMPNSE-UHFFFAOYSA-N
Synonyms
4-Bromo-2-(trifluoromethoxy)benzonitrile 2-(Trifluoromethoxy)-4-bromobenzonitrile MFCD12761591 SCHEMBL7660043 SCHEMBL29993215

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
45.54
TPSA
33.02

LogP / Solubility

WLOGP
3.22
MLOGP
2.84
XLogP3
3.5
Consensus LogP
3.19
Log S (ESOL)
-3.77
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

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

Customers Also Viewed

Get In Touch

Contact Us