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CAS 131605-66-8 3-chloro-N-(3-chloro-4-fluorophenyl)propanamide molecular structure lightbox
CAS RN: 131605-66-8

3-chloro-N-(3-chloro-4-fluorophenyl)propanamide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250713 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS131605-66-8
  • Purity/Analytical Methods: >99.0%
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131605-66-8 / 3-chloro-N-(3-chloro-4-fluorophenyl)propanamide

Standard CAS: 131605-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131605-66-8
Multi CAS
No
Molecular Formula
C9H8Cl2FNO
Molecular Weight
236.070000
Exact Mass
234.996697
SMILES
C1=CC(=C(C=C1NC(=O)CCCl)Cl)F
InChI
InChI=1S/C9H8Cl2FNO/c10-4-3-9(14)13-6-1-2-8(12)7(11)5-6/h1-2,5H,3-4H2,(H,13,14)
InChIKey
VJQJGNHCAHOAMD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
55.38
TPSA
29.1

LogP / Solubility

WLOGP
3.05
MLOGP
2.69
XLogP3
2.6
Consensus LogP
2.78
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.08
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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