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CAS 477864-09-8 1-BOC-4-(3-TRIFLUOROMETHYL-PHENYLAMINO)-PIPERIDINE molecular structure lightbox
CAS RN: 477864-09-8

1-BOC-4-(3-TRIFLUOROMETHYL-PHENYLAMINO)-PIPERIDINE

  • Product code: SSC-154722
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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 477864-09-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

477864-09-8 / tert-butyl 4-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate

Standard CAS: 477864-09-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
477864-09-8
Multi CAS
No
Molecular Formula
C17F3H23N2O2
Molecular Weight
344.370000
Exact Mass
344.171162
InChI
InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-7-13(8-10-22)21-14-6-4-5-12(11-14)17(18,19)20/h4-6,11,13,21H,7-10H2,1-3H3
InChIKey
ZIXSGRNDXGVFRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
85.9
TPSA
41.57

LogP / Solubility

WLOGP
4.52
MLOGP
3.99
XLogP3
4.2
Consensus LogP
4.24
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.89
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)
-1.61

Drug-likeness / Medicinal Chemistry

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

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