CAS RN: 872367-64-1
Benzenamine, 3,5-difluoro-N-methyl-2-nitro-
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250617 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB927039
872367-64-1 / 3,5-difluoro-N-methyl-2-nitroaniline
Basic Information
CAS
872367-64-1
Multi CAS
No
Molecular Formula
C7F2H6N2O2
Molecular Weight
188.130000
Exact Mass
188.039734
InChI
InChI=1S/C7H6F2N2O2/c1-10-6-3-4(8)2-5(9)7(6)11(12)13/h2-3,10H,1H3
InChIKey
HJKZGKMJUUPEGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.56
TPSA
55.17
LogP / Solubility
WLOGP
1.91
MLOGP
1.68
XLogP3
2.5
Consensus LogP
2.03
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.49
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-2.51
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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