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CAS 1109284-41-4 tert-butyl (1R,2S)-3,3-difluoro-2-hydroxycyclohexylcarbamate molecular structure lightbox
CAS RN: 1109284-41-4

tert-butyl (1R,2S)-3,3-difluoro-2-hydroxycyclohexylcarbamate

  • Product code: SSC-011844
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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 1109284-41-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1109284-41-4 / tert-butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate

tert-Butyl ((1R,2S)-3,3-difluoro-2-hydroxycyclohexyl)carbamate | tert-butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate | tert-Butyl((1R,2S)-3,3-difluoro-2-hydroxycyclohexyl)carbamate

Standard CAS: 1109284-41-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1109284-41-4
Multi CAS
Yes
Molecular Formula
C11H19F2NO3
Molecular Weight
251.270000
Exact Mass
251.133300
SMILES
CC(C)(C)OC(=O)N[C@@H]1CCCC([C@H]1O)(F)F
InChI
InChI=1S/C11H19F2NO3/c1-10(2,3)17-9(16)14-7-5-4-6-11(12,13)8(7)15/h7-8,15H,4-6H2,1-3H3,(H,14,16)/t7-,8+/m1/s1
InChIKey
WGGHBJFYNGGDHJ-SFYZADRCSA-N
Synonyms
tert-Butyl ((1R,2S)-3,3-difluoro-2-hydroxycyclohexyl)carbamate tert-butyl N-[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate tert-Butyl((1R,2S)-3,3-difluoro-2-hydroxycyclohexyl)carbamate tert-butyl [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate tert-Butyl[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.96
TPSA
58.56

LogP / Solubility

WLOGP
2.06
MLOGP
1.82
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.12
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)
-2.79

Drug-likeness / Medicinal Chemistry

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

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