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CAS 691877-04-0 (3-bromo-5-(trifluoromethyl)phenyl)methanamine molecular structure lightbox
CAS RN: 691877-04-0

(3-bromo-5-(trifluoromethyl)phenyl)methanamine

  • Product code: SSC-178803
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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, 5g
  • 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 691877-04-0
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 Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

691877-04-0 / [3-bromo-5-(trifluoromethyl)phenyl]methanamine

Standard CAS: 691877-04-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
691877-04-0
Multi CAS
No
Molecular Formula
BC8H7NRf3
Molecular Weight
254.050000
Exact Mass
252.971400
InChI
InChI=1S/C8H7BrF3N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-3H,4,13H2
InChIKey
DYFSALRUMZSKBU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
47.04
TPSA
26.02

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
2.4
Consensus LogP
2.64
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.86
Class (SILICOS-IT)
Poorly 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)
-2.19

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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