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CAS 212696-37-2 Tert-Butyl 4-(Trifluoromethoxy)Phenylcarbamate molecular structure lightbox
CAS RN: 212696-37-2

Tert-Butyl 4-(Trifluoromethoxy)Phenylcarbamate

  • Product code: SSC-101627
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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 212696-37-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

212696-37-2 / tert-butyl N-[4-(trifluoromethoxy)phenyl]carbamate

Standard CAS: 212696-37-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212696-37-2
Multi CAS
No
Molecular Formula
C12H14F3NO3
Molecular Weight
277.240000
Exact Mass
277.092578
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)OC(F)(F)F
InChI
InChI=1S/C12H14F3NO3/c1-11(2,3)19-10(17)16-8-4-6-9(7-5-8)18-12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKey
SDHZUDDBCMQPPK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.98
TPSA
47.56

LogP / Solubility

WLOGP
3.93
MLOGP
3.47
XLogP3
4
Consensus LogP
3.8
Log S (ESOL)
-4.14
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.97
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.62

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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