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CAS 1393442-28-8 tert-butyl N-[4-broMo-2-(trifluoroMethyl)phenyl]carbaMate molecular structure lightbox
CAS RN: 1393442-28-8

tert-butyl N-[4-broMo-2-(trifluoroMethyl)phenyl]carbaMate

  • Product code: SSC-049794
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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 1393442-28-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1393442-28-8 / tert-butyl N-[4-bromo-2-(trifluoromethyl)phenyl]carbamate

Standard CAS: 1393442-28-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1393442-28-8
Multi CAS
No
Molecular Formula
C12H13BrF3NO2
Molecular Weight
340.140000
Exact Mass
339.008180
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C=C1)Br)C(F)(F)F
InChI
InChI=1S/C12H13BrF3NO2/c1-11(2,3)19-10(18)17-9-5-4-7(13)6-8(9)12(14,15)16/h4-6H,1-3H3,(H,17,18)
InChIKey
CPPNUIOGCQEMOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
69
TPSA
38.33

LogP / Solubility

WLOGP
4.81
MLOGP
4.25
XLogP3
3.4
Consensus LogP
4.15
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.99
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.38

Drug-likeness / Medicinal Chemistry

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

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