CAS RN: 787-57-5
2-NITRO-4-(TRIFLUOROMETHOXY)ACETANILIDE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS787-57-5
- Purity/Analytical Methods: >99.0%
787-57-5 / N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
Basic Information
CAS
787-57-5
Multi CAS
No
Molecular Formula
C9F3H7N2O4
Molecular Weight
264.160000
Exact Mass
264.035791
InChI
InChI=1S/C9H7F3N2O4/c1-5(15)13-7-3-2-6(18-9(10,11)12)4-8(7)14(16)17/h2-4H,1H3,(H,13,15)
InChIKey
UCLBQTSVYJDQRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
54.08
TPSA
81.47
LogP / Solubility
WLOGP
2.45
MLOGP
2.17
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.5
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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