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CAS 1806335-15-8 3,5-Difluoro-4-nitrobenzaldehyde molecular structure lightbox
CAS RN: 1806335-15-8

3,5-Difluoro-4-nitrobenzaldehyde

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3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250729 100mg In stock Shenzhen Inquiry
Batchno.20260427 1g Out of stock Inquiry
Batchno.20250909 250mg In stock Wuhan Inquiry
  • Product code: starshine_CAS1806335-15-8
  • Purity/Analytical Methods: >99.0%
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1806335-15-8 / 3,5-difluoro-4-nitrobenzaldehyde

Standard CAS: 1806335-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1806335-15-8
Multi CAS
No
Molecular Formula
C7H3F2NO3
Molecular Weight
187.100000
Exact Mass
187.008099
SMILES
C1=C(C=C(C(=C1F)[N+](=O)[O-])F)C=O
InChI
InChI=1S/C7H3F2NO3/c8-5-1-4(3-11)2-6(9)7(5)10(12)13/h1-3H
InChIKey
USSZMNKNOZKMEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
38.4
TPSA
60.21

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
1.4
Consensus LogP
1.52
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-2.66

Drug-likeness / Medicinal Chemistry

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

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