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CAS 1187395-73-8 2-Bromo-N-methyl-5-(trifluoromethyl)aniline molecular structure lightbox
CAS RN: 1187395-73-8

2-Bromo-N-methyl-5-(trifluoromethyl)aniline

  • Product code: SSC-018687
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 10g, 5g, 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1187395-73-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g >95% 2 In Stock Shenzhen Inquiry
5g >95% 1 In Stock Hong Kong Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Shenzhen Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

1187395-73-8 / 2-bromo-N-methyl-5-(trifluoromethyl)aniline

2-bromo-N-methyl-5-(trifluoromethyl)aniline | MFCD29094174 | 2-Bromo-N-methyl-5-(trifluoromethyl)benzenamine

Standard CAS: 1187395-73-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187395-73-8
Multi CAS
Yes
Molecular Formula
C8H7BrF3N
Molecular Weight
254.050000
Exact Mass
252.971400
SMILES
CNC1=C(C=CC(=C1)C(F)(F)F)Br
InChI
InChI=1S/C8H7BrF3N/c1-13-7-4-5(8(10,11)12)2-3-6(7)9/h2-4,13H,1H3
InChIKey
RAHVALVNOCFVCO-UHFFFAOYSA-N
Synonyms
2-bromo-N-methyl-5-(trifluoromethyl)aniline MFCD29094174 2-Bromo-N-methyl-5-(trifluoromethyl)benzenamine RAHVALVNOCFVCO-UHFFFAOYSA-N DTXSID901241585

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
48.69
TPSA
12.03

LogP / Solubility

WLOGP
3.51
MLOGP
3.09
XLogP3
3.5
Consensus LogP
3.37
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.34
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)
-1.78

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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