CAS RN: 887412-09-1
4-DIFLUOROMETHOXY-2-NITRO-ANILINE
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS887412-09-1
- Purity/Analytical Methods: >99.0%
887412-09-1 / 4-(difluoromethyl)-2-nitroaniline
Basic Information
CAS
887412-09-1
Multi CAS
Yes
Molecular Formula
C7F2H6N2O2
Molecular Weight
188.130000
Exact Mass
188.039734
InChI
InChI=1S/C7H6F2N2O2/c8-7(9)4-1-2-5(10)6(3-4)11(12)13/h1-3,7H,10H2
InChIKey
NRKZQNBCOSAMIZ-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
42.47
TPSA
69.16
LogP / Solubility
WLOGP
2.11
MLOGP
1.86
XLogP3
2.2
Consensus LogP
2.06
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
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)
-2.37
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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