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CAS 916210-33-8 tert-butyl ((2-(trifluoromethyl)pyridin-4-yl)methyl)carbamate molecular structure lightbox
CAS RN: 916210-33-8

tert-butyl ((2-(trifluoromethyl)pyridin-4-yl)methyl)carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250519 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS916210-33-8
  • Purity/Analytical Methods: >99.0%
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916210-33-8 / tert-butyl N-[[2-(trifluoromethyl)-4-pyridinyl]methyl]carbamate

Standard CAS: 916210-33-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
916210-33-8
Multi CAS
Yes
Molecular Formula
C12F3H15N2O2
Molecular Weight
276.250000
Exact Mass
276.108562
InChI
InChI=1S/C12H15F3N2O2/c1-11(2,3)19-10(18)17-7-8-4-5-16-9(6-8)12(13,14)15/h4-6H,7H2,1-3H3,(H,17,18)
InChIKey
XCSFOVMKSUOWGX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
62.31
TPSA
51.22

LogP / Solubility

WLOGP
3.13
MLOGP
2.76
XLogP3
2.3
Consensus LogP
2.73
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.29
Class (SILICOS-IT)
Slightly 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)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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