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CAS 1179444-82-6 2-Chloro-5-(trifluoroMethyl)aniline hydrochloride molecular structure lightbox
CAS RN: 1179444-82-6

2-Chloro-5-(trifluoroMethyl)aniline hydrochloride

  • Product code: SSC-017800
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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 1179444-82-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1179444-82-6 / 2-chloro-5-(trifluoromethyl)aniline;hydrochloride

2-Chloro-5-(trifluoromethyl)aniline hydrochloride | 2-chloro-5-(trifluoromethyl)aniline;hydrochloride | MFCD20262107

Standard CAS: 1179444-82-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1179444-82-6
Multi CAS
No
Molecular Formula
C7H6Cl2F3N
Molecular Weight
232.030000
Exact Mass
230.982939
SMILES
C1=CC(=C(C=C1C(F)(F)F)N)Cl.Cl
InChI
InChI=1S/C7H5ClF3N.ClH/c8-5-2-1-4(3-6(5)12)7(9,10)11;/h1-3H,12H2;1H
InChIKey
RQJRPJUZTWJZLA-UHFFFAOYSA-N
Synonyms
2-Chloro-5-(trifluoromethyl)aniline hydrochloride 2-chloro-5-(trifluoromethyl)aniline;hydrochloride MFCD20262107 2-Chloro-5-(trifluoromethyl)aniline HCl TCMDC-123950

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
48.11
TPSA
26.02

LogP / Solubility

WLOGP
3.36
MLOGP
2.96
XLogP3
3.36
Consensus LogP
3.23
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.89
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

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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