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CAS 1261667-41-7 2-bromo-3,5-bis(trifluoromethyl)anisole molecular structure lightbox
CAS RN: 1261667-41-7

2-bromo-3,5-bis(trifluoromethyl)anisole

  • Product code: SSC-032769
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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: ≥95%
  • 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 1261667-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1261667-41-7 / 2-bromo-1-methoxy-3,5-bis(trifluoromethyl)benzene

Standard CAS: 1261667-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1261667-41-7
Multi CAS
No
Molecular Formula
C9H5BrF6O
Molecular Weight
323.030000
Exact Mass
321.942800
SMILES
COC1=CC(=CC(=C1Br)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C9H5BrF6O/c1-17-6-3-4(8(11,12)13)2-5(7(6)10)9(14,15)16/h2-3H,1H3
InChIKey
YXRADAZCEPPFKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
50.7
TPSA
9.23

LogP / Solubility

WLOGP
4.5
MLOGP
3.97
XLogP3
4.4
Consensus LogP
4.29
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.45
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.61
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.5

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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