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CAS 104460-69-7 4-Bromo-2-chloro-5-(trifluoromethyl)benzenamine molecular structure lightbox
CAS RN: 104460-69-7

4-Bromo-2-chloro-5-(trifluoromethyl)benzenamine

  • Product code: SSC-006222
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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 104460-69-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

104460-69-7 / 4-bromo-2-chloro-5-(trifluoromethyl)aniline

4-Bromo-2-chloro-5-(trifluoromethyl)aniline | 5-Amino-2-bromo-4-chlorobenzotrifluoride | 4-Bromo-2-chloro-5-(trifluoromethyl)benzenamine

Standard CAS: 104460-69-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
104460-69-7
Multi CAS
No
Molecular Formula
C7H4BrClF3N
Molecular Weight
274.460000
Exact Mass
272.916770
SMILES
C1=C(C(=CC(=C1N)Cl)Br)C(F)(F)F
InChI
InChI=1S/C7H4BrClF3N/c8-4-2-5(9)6(13)1-3(4)7(10,11)12/h1-2H,13H2
InChIKey
LPTLQQLBRJFBIN-UHFFFAOYSA-N
Synonyms
4-Bromo-2-chloro-5-(trifluoromethyl)aniline 5-Amino-2-bromo-4-chlorobenzotrifluoride 4-Bromo-2-chloro-5-(trifluoromethyl)benzenamine MFCD12547854 Benzenamine, 4-bromo-2-chloro-5-(trifluoromethyl)-

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.57
TPSA
26.02

LogP / Solubility

WLOGP
3.7
MLOGP
3.27
XLogP3
3.4
Consensus LogP
3.46
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.52
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

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

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