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CAS 85233-16-5 2,4-dinitro-6-fluorotoluene molecular structure lightbox
CAS RN: 85233-16-5

2,4-dinitro-6-fluorotoluene

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250116 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS85233-16-5
  • Purity/Analytical Methods: >99.0%
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85233-16-5 / 1-fluoro-2-methyl-3,5-dinitrobenzene

Standard CAS: 85233-16-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
85233-16-5
Multi CAS
No
Molecular Formula
C7FH5N2O4
Molecular Weight
200.120000
Exact Mass
200.023335
InChI
InChI=1S/C7H5FN2O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,1H3
InChIKey
JZFYAALVLGWFKH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.45
TPSA
86.28

LogP / Solubility

WLOGP
1.95
MLOGP
1.72
XLogP3
1.9
Consensus LogP
1.86
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

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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