CAS RN: 1216997-96-4
4-(3-(Trifluoromethyl)-3H-diazirin-3-yl)benzamide
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1216997-96-4
- Purity/Analytical Methods: >99.0%
1216997-96-4 / 4-[3-(trifluoromethyl)diazirin-3-yl]benzamide
Basic Information
CAS
1216997-96-4
Multi CAS
No
Molecular Formula
C9H6F3N3O
Molecular Weight
229.160000
Exact Mass
229.046296
SMILES
C1=CC(=CC=C1C(=O)N)C2(N=N2)C(F)(F)F
InChI
InChI=1S/C9H6F3N3O/c10-9(11,12)8(14-15-8)6-3-1-5(2-4-6)7(13)16/h1-4H,(H2,13,16)
InChIKey
GVPHOBKSUXHPRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.55
TPSA
67.81
LogP / Solubility
WLOGP
1.97
MLOGP
1.73
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
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)
-2.72
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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