CAS RN: 386-70-9
3-CHLORO-2-NITROBENZOTRIFLUORIDE
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS386-70-9
- Purity/Analytical Methods: >99.0%
386-70-9 / 1-chloro-2-nitro-3-(trifluoromethyl)benzene
Basic Information
CAS
386-70-9
Multi CAS
No
Molecular Formula
C7H3CLF3NO2
Molecular Weight
225.550000
Exact Mass
224.980441
InChI
InChI=1S/C7H3ClF3NO2/c8-5-3-1-2-4(7(9,10)11)6(5)12(13)14/h1-3H
InChIKey
ZECBOHAXBNGMSP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
43.11
TPSA
43.14
LogP / Solubility
WLOGP
3.27
MLOGP
2.88
XLogP3
3.3
Consensus LogP
3.15
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
Class (SILICOS-IT)
Poorly 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)
-1.78
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
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