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CAS 1400808-71-0 tert-butyl methyl(3,4,5-trifluoro-2-nitrophenyl)carbamate molecular structure lightbox
CAS RN: 1400808-71-0

tert-butyl methyl(3,4,5-trifluoro-2-nitrophenyl)carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250626 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1400808-71-0
  • Purity/Analytical Methods: >99.0%
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1400808-71-0 / tert-butyl N-methyl-N-(3,4,5-trifluoro-2-nitrophenyl)carbamate

Standard CAS: 1400808-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1400808-71-0
Multi CAS
No
Molecular Formula
C12H13F3N2O4
Molecular Weight
306.240000
Exact Mass
306.082741
SMILES
CC(C)(C)OC(=O)N(C)C1=CC(=C(C(=C1[N+](=O)[O-])F)F)F
InChI
InChI=1S/C12H13F3N2O4/c1-12(2,3)21-11(18)16(4)7-5-6(13)8(14)9(15)10(7)17(19)20/h5H,1-4H3
InChIKey
KMULZMCMEMSUJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
67.61
TPSA
72.68

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
2.8
Consensus LogP
3.06
Log S (ESOL)
-3.95
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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