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CAS 19448-54-5 Methyl (4-chloro-3-trifluoromethylphenyl)carbamate molecular structure lightbox
CAS RN: 19448-54-5

Methyl (4-chloro-3-trifluoromethylphenyl)carbamate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250620 25mg / 50mg / 100mg / 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS19448-54-5
  • Purity/Analytical Methods: >99.0%
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19448-54-5 / methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

Standard CAS: 19448-54-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19448-54-5
Multi CAS
No
Molecular Formula
C9H7ClF3NO2
Molecular Weight
253.600000
Exact Mass
253.011741
SMILES
COC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C9H7ClF3NO2/c1-16-8(15)14-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKey
XWQBHJDKCQIWFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.48
TPSA
38.33

LogP / Solubility

WLOGP
3.54
MLOGP
3.12
XLogP3
3.7
Consensus LogP
3.45
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.36
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)
-1.76

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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