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CAS 1100215-54-0 3-BROMO-2-IODO-5-(TRIFLUOROMETHYL)ANILINE molecular structure lightbox
CAS RN: 1100215-54-0

3-BROMO-2-IODO-5-(TRIFLUOROMETHYL)ANILINE

  • Product code: SSC-011286
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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: 5g
  • 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 1100215-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1100215-54-0 / 3-bromo-2-iodo-5-(trifluoromethyl)aniline

3-BROMO-2-IODO-5-(TRIFLUOROMETHYL)ANILINE | 3-Bromo-2-iodo-5-(trifluoromethyl)benzenamine | MFCD26406990

Standard CAS: 1100215-54-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1100215-54-0
Multi CAS
No
Molecular Formula
C7H4BrF3IN
Molecular Weight
365.920000
Exact Mass
364.852390
SMILES
C1=C(C=C(C(=C1N)I)Br)C(F)(F)F
InChI
InChI=1S/C7H4BrF3IN/c8-4-1-3(7(9,10)11)2-5(13)6(4)12/h1-2H,13H2
InChIKey
KUKAECLMAIAFSU-UHFFFAOYSA-N
Synonyms
3-BROMO-2-IODO-5-(TRIFLUOROMETHYL)ANILINE 3-Bromo-2-iodo-5-(trifluoromethyl)benzenamine MFCD26406990 SCHEMBL2429802 SCHEMBL30709752

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
56.27
TPSA
26.02

LogP / Solubility

WLOGP
3.65
MLOGP
3.24
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-4.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.07
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
Yes
Log Kp (skin permeation)
-2.36

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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