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CAS 27389-57-7 3-(Trifluoromethyl)phenyltrimethylammonium Iodide molecular structure lightbox
CAS RN: 27389-57-7

3-(Trifluoromethyl)phenyltrimethylammonium Iodide

  • Product code: SSC-126585
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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: 25g
  • 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 27389-57-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

27389-57-7 / trimethyl-[3-(trifluoromethyl)phenyl]azanium iodide

Standard CAS: 27389-57-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27389-57-7
Multi CAS
No
Molecular Formula
C10H13F3IN
Molecular Weight
331.120000
Exact Mass
331.004480
SMILES
C[N+](C)(C)C1=CC=CC(=C1)C(F)(F)F.[I-]
InChI
InChI=1S/C10H13F3N.HI/c1-14(2,3)9-6-4-5-8(7-9)10(11,12)13;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKey
VKZIUXSJJSEBAK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
51.01
TPSA
0.0000

LogP / Solubility

WLOGP
-0.09
MLOGP
-0.07
XLogP3
-0.09
Consensus LogP
-0.08
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.85
Class (SILICOS-IT)
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)
-4.81

Drug-likeness / Medicinal Chemistry

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

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