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CAS 1210906-15-2 5-bromo-2-(trifluoromethoxyl)benzonitrile molecular structure lightbox
CAS RN: 1210906-15-2

5-bromo-2-(trifluoromethoxyl)benzonitrile

  • Product code: SSC-022458
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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: 10g
  • 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 1210906-15-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Shenzhen Inquiry

1210906-15-2 / 5-bromo-2-(trifluoromethoxy)benzonitrile

5-Bromo-2-(trifluoromethoxy)benzonitrile | 5-BROMO-2-(TRIFLUOROMETHOXYL)BENZONITRILE | MFCD13185875

Standard CAS: 1210906-15-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1210906-15-2
Multi CAS
No
Molecular Formula
C8H3BrF3NO
Molecular Weight
266.010000
Exact Mass
264.935010
SMILES
C1=CC(=C(C=C1Br)C#N)OC(F)(F)F
InChI
InChI=1S/C8H3BrF3NO/c9-6-1-2-7(5(3-6)4-13)14-8(10,11)12/h1-3H
InChIKey
XYVAUHKIIHYPAX-UHFFFAOYSA-N
Synonyms
5-Bromo-2-(trifluoromethoxy)benzonitrile 5-BROMO-2-(TRIFLUOROMETHOXYL)BENZONITRILE MFCD13185875 SCHEMBL15969048 SCHEMBL29839075

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

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