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CAS 1416440-29-3 4-(benzyloxy)-3,3-difluoropiperidine hydrochloride molecular structure lightbox
CAS RN: 1416440-29-3

4-(benzyloxy)-3,3-difluoropiperidine hydrochloride

  • Product code: SSC-052131
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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: 0.25g
  • 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 1416440-29-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1416440-29-3 / 3,3-difluoro-4-phenylmethoxypiperidine;hydrochloride

Standard CAS: 1416440-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416440-29-3
Multi CAS
No
Molecular Formula
C12H16ClF2NO
Molecular Weight
263.710000
Exact Mass
263.088848
SMILES
C1CNCC(C1OCC2=CC=CC=C2)(F)F.Cl
InChI
InChI=1S/C12H15F2NO.ClH/c13-12(14)9-15-7-6-11(12)16-8-10-4-2-1-3-5-10;/h1-5,11,15H,6-9H2;1H
InChIKey
SJEDROPBFPFIHN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.7
TPSA
21.26

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
2.62
Consensus LogP
2.52
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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