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CAS 1000576-10-2 Benzyl2-chloro-2-[2-(3-trifluoromethylphenyl)hydrazono]acetate molecular structure lightbox
CAS RN: 1000576-10-2

Benzyl2-chloro-2-[2-(3-trifluoromethylphenyl)hydrazono]acetate

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260215 1g In stock Inquiry
Batchno.20250209 250mg In stock Inquiry
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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250425 10mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1000576-10-2
  • Purity/Analytical Methods: >99.0%
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1000576-10-2 / benzyl (2E)-2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate

Benzyl 2-chloro-2-[2-(3-trifluoromethylphenyl)hydrazono]acetate | 1000576-10-2 | MFCD09877870

Standard CAS: 1000576-10-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000576-10-2
Multi CAS
Yes
Molecular Formula
C16H12ClF3N2O2
Molecular Weight
356.720000
Exact Mass
356.053940
SMILES
C1=CC=C(C=C1)COC(=O)/C(=N\NC2=CC=CC(=C2)C(F)(F)F)/Cl
InChI
InChI=1S/C16H12ClF3N2O2/c17-14(15(23)24-10-11-5-2-1-3-6-11)22-21-13-8-4-7-12(9-13)16(18,19)20/h1-9,21H,10H2/b22-14+
InChIKey
PJLRNGNRMWYEMZ-HYARGMPZSA-N
Synonyms
Benzyl 2-chloro-2-[2-(3-trifluoromethylphenyl)hydrazono]acetate 1000576-10-2 MFCD09877870 benzyl (2E)-2-chloro-2-[[3-(trifluoromethyl)phenyl]hydrazinylidene]acetate Benzyl 2-chloro-2-{2-[3-(trifluoromethyl)phenyl]hydrazono}acetate

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.59
TPSA
50.69

LogP / Solubility

WLOGP
4.41
MLOGP
3.9
XLogP3
6.1
Consensus LogP
4.8
Log S (ESOL)
-4.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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