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CAS 1093759-68-2 tert-butyl 4-(difluoroMethyl)piperidine-1-carboxylate molecular structure lightbox
CAS RN: 1093759-68-2

tert-butyl 4-(difluoroMethyl)piperidine-1-carboxylate

  • Product code: SSC-010650
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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 1093759-68-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1093759-68-2 / tert-butyl 4-(difluoromethyl)piperidine-1-carboxylate

tert-butyl 4-(difluoromethyl)piperidine-1-carboxylate | 1-N-Boc-4-difluoromethylpiperidine | 1-BOC-4-DIFLUOROMETHYLPIPERIDINE

Standard CAS: 1093759-68-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1093759-68-2
Multi CAS
No
Molecular Formula
C11H19F2NO2
Molecular Weight
235.270000
Exact Mass
235.138385
SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(F)F
InChI
InChI=1S/C11H19F2NO2/c1-11(2,3)16-10(15)14-6-4-8(5-7-14)9(12)13/h8-9H,4-7H2,1-3H3
InChIKey
UZTUVAKJCZJUJS-UHFFFAOYSA-N
Synonyms
tert-butyl 4-(difluoromethyl)piperidine-1-carboxylate 1-N-Boc-4-difluoromethylpiperidine 1-BOC-4-DIFLUOROMETHYLPIPERIDINE MFCD11054102 1-Boc-4-(difluoromethyl)piperidine

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
56.54
TPSA
29.54

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
2.7
Consensus LogP
2.72
Log S (ESOL)
-3.06
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.58
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

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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