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CAS 1588441-12-6 4-(TrifluoroMethoxy)-2-(trifluoroMethyl)aniline hydrochloride molecular structure lightbox
CAS RN: 1588441-12-6

4-(TrifluoroMethoxy)-2-(trifluoroMethyl)aniline hydrochloride

  • Product code: SSC-067015
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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 1588441-12-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1588441-12-6 / 4-(trifluoromethoxy)-2-(trifluoromethyl)aniline;hydrochloride

Standard CAS: 1588441-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1588441-12-6
Multi CAS
No
Molecular Formula
C8H6ClF6NO
Molecular Weight
281.580000
Exact Mass
281.004211
SMILES
C1=CC(=C(C=C1OC(F)(F)F)C(F)(F)F)N.Cl
InChI
InChI=1S/C8H5F6NO.ClH/c9-7(10,11)5-3-4(1-2-6(5)15)16-8(12,13)14;/h1-3H,15H2;1H
InChIKey
OOYFYPCKMNFFTA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.79
TPSA
35.25

LogP / Solubility

WLOGP
3.61
MLOGP
3.18
XLogP3
3.61
Consensus LogP
3.47
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
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)
-1.88

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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