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CAS 1065102-88-6 2-Chloro-6-iodo-4-(trifluoromethyl)aniline molecular structure lightbox
CAS RN: 1065102-88-6

2-Chloro-6-iodo-4-(trifluoromethyl)aniline

  • Product code: SSC-008151
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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 1065102-88-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1065102-88-6 / 2-chloro-6-iodo-4-(trifluoromethyl)aniline

2-chloro-6-iodo-4-(trifluoromethyl)aniline | MFCD20492612 | 2-chloro-6-iodo-4-(trifluoromethyl)benzenamine

Standard CAS: 1065102-88-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1065102-88-6
Multi CAS
No
Molecular Formula
C7H4ClF3IN
Molecular Weight
321.460000
Exact Mass
320.902910
SMILES
C1=C(C=C(C(=C1Cl)N)I)C(F)(F)F
InChI
InChI=1S/C7H4ClF3IN/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,13H2
InChIKey
GCTGNIQJWWFHGZ-UHFFFAOYSA-N
Synonyms
2-chloro-6-iodo-4-(trifluoromethyl)aniline MFCD20492612 2-chloro-6-iodo-4-(trifluoromethyl)benzenamine SCHEMBL978300 SCHEMBL30777281

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
53.58
TPSA
26.02

LogP / Solubility

WLOGP
3.55
MLOGP
3.13
XLogP3
3.4
Consensus LogP
3.36
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16

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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