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CAS 403-96-3 1,3-BIS-(3-TRIFLUOROMETHYL-PHENYL)-UREA molecular structure lightbox
CAS RN: 403-96-3

1,3-BIS-(3-TRIFLUOROMETHYL-PHENYL)-UREA

  • Product code: SSC-148440
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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 403-96-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

403-96-3 / 1,3-bis[3-(trifluoromethyl)phenyl]urea

Standard CAS: 403-96-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
403-96-3
Multi CAS
Yes
Molecular Formula
C15F6H10N2O
Molecular Weight
348.240000
Exact Mass
348.069732
InChI
InChI=1S/C15H10F6N2O/c16-14(17,18)9-3-1-5-11(7-9)22-13(24)23-12-6-2-4-10(8-12)15(19,20)21/h1-8H,(H2,22,23,24)
InChIKey
ASUCRFVOBIZQSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
75.53
TPSA
41.13

LogP / Solubility

WLOGP
5.37
MLOGP
4.74
XLogP3
4.8
Consensus LogP
4.97
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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