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CAS 1804406-98-1 Benzenamine, 3-bromo-5-methyl-4-(trifluoromethyl)- molecular structure lightbox
CAS RN: 1804406-98-1

Benzenamine, 3-bromo-5-methyl-4-(trifluoromethyl)-

  • Product code: SSC-081241
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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: 0.1g, 0.25g, 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 1804406-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1804406-98-1 / 3-bromo-5-methyl-4-(trifluoromethyl)aniline

Standard CAS: 1804406-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1804406-98-1
Multi CAS
No
Molecular Formula
C8H7BrF3N
Molecular Weight
254.050000
Exact Mass
252.971400
SMILES
CC1=CC(=CC(=C1C(F)(F)F)Br)N
InChI
InChI=1S/C8H7BrF3N/c1-4-2-5(13)3-6(9)7(4)8(10,11)12/h2-3H,13H2,1H3
InChIKey
VPDDRUHVOGAQOJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.29
TPSA
26.02

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.2
Consensus LogP
3.17
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
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)
-1.89

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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