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CAS 18585-06-3 ETHYL 4-CHLORO-3-TRIFLUOROMETHYLCARBANILATE molecular structure lightbox
CAS RN: 18585-06-3

ETHYL 4-CHLORO-3-TRIFLUOROMETHYLCARBANILATE

  • Product code: SSC-086065
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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: ≥97%
  • 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 18585-06-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

18585-06-3 / ethyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

Standard CAS: 18585-06-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
18585-06-3
Multi CAS
No
Molecular Formula
C10H9ClF3NO2
Molecular Weight
267.630000
Exact Mass
267.027391
SMILES
CCOC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C10H9ClF3NO2/c1-2-17-9(16)15-6-3-4-8(11)7(5-6)10(12,13)14/h3-5H,2H2,1H3,(H,15,16)
InChIKey
BAFPGGUKCVCSKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.1
TPSA
38.33

LogP / Solubility

WLOGP
3.93
MLOGP
3.46
XLogP3
4.1
Consensus LogP
3.83
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.56

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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