![CAS 97963-75-2 N-[4-(difluoromethoxy)-2-nitrophenyl]acetamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/97963-75-2.gif)
CAS RN: 97963-75-2
N-[4-(difluoromethoxy)-2-nitrophenyl]acetamide
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- Product code: starshine_CAS97963-75-2
- Purity/Analytical Methods: >99.0%
97963-75-2 / N-[4-(difluoromethoxy)-2-nitrophenyl]acetamide
Basic Information
CAS
97963-75-2
Multi CAS
No
Molecular Formula
C9F2H8N2O4
Molecular Weight
246.170000
Exact Mass
246.045213
InChI
InChI=1S/C9H8F2N2O4/c1-5(14)12-7-3-2-6(17-9(10)11)4-8(7)13(15)16/h2-4,9H,1H3,(H,12,14)
InChIKey
QEQJDPGRNSQLFI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.03
TPSA
81.47
LogP / Solubility
WLOGP
2.15
MLOGP
1.9
XLogP3
2
Consensus LogP
2.02
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.53
Class (SILICOS-IT)
Poorly 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)
-2.69
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
