CAS RN: 345-14-2
N-(5-Fluoro-2-nitrophenyl)acetamide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250329 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
345-14-2 / N-(5-fluoro-2-nitrophenyl)acetamide
N-(5-FLUORO-2-NITROPHENYL)ACETAMIDE | Acetamide, N-(5-fluoro-2-nitrophenyl)- | N-methylcarbonyl 2-nitro-5-fluoroaniline
Basic Information
CAS
345-14-2
Multi CAS
No
Molecular Formula
C8FH7N2O3
Molecular Weight
198.150000
Exact Mass
198.044070
SMILES
CC(=O)NC1=C(C=CC(=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C8H7FN2O3/c1-5(12)10-7-4-6(9)2-3-8(7)11(13)14/h2-4H,1H3,(H,10,12)
InChIKey
VQGOCZPTZPDVHL-UHFFFAOYSA-N
Synonyms
N-(5-FLUORO-2-NITROPHENYL)ACETAMIDE
Acetamide, N-(5-fluoro-2-nitrophenyl)-
N-methylcarbonyl 2-nitro-5-fluoroaniline
MFCD09836765
SCHEMBL4908494
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.36
TPSA
72.24
LogP / Solubility
WLOGP
1.69
MLOGP
1.49
XLogP3
1.3
Consensus LogP
1.49
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-2.73
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
