CAS RN: 128886-91-9
4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzonitrile
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS128886-91-9
- Purity/Analytical Methods: >99.0%
128886-91-9 / 4-[3-(trifluoromethyl)diazirin-3-yl]benzonitrile
Basic Information
CAS
128886-91-9
Multi CAS
No
Molecular Formula
C9H4F3N3
Molecular Weight
211.140000
Exact Mass
211.035732
SMILES
C1=CC(=CC=C1C#N)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C9H4F3N3/c10-9(11,12)8(14-15-8)7-3-1-6(5-13)2-4-7/h1-4H
InChIKey
MAWONWOMXRJQJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
43.75
TPSA
48.51
LogP / Solubility
WLOGP
2.74
MLOGP
2.41
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.43
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)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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