CAS RN: 129931-47-1
3-chloro-2-fluoro-5-(trifluoromethyl)benzonitrile
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS129931-47-1
- Purity/Analytical Methods: >99.0%
129931-47-1 / 3-chloro-2-fluoro-5-(trifluoromethyl)benzonitrile
Basic Information
CAS
129931-47-1
Multi CAS
No
Molecular Formula
C8H2ClF4N
Molecular Weight
223.550000
Exact Mass
222.981189
SMILES
C1=C(C=C(C(=C1C#N)F)Cl)C(F)(F)F
InChI
InChI=1S/C8H2ClF4N/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-2H
InChIKey
XRFKGJGJYKZNMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
41.13
TPSA
23.79
LogP / Solubility
WLOGP
3.37
MLOGP
2.97
XLogP3
3.3
Consensus LogP
3.21
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-1.69
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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