CAS RN: 220239-65-6
4-FLUORO-3-(TRIFLUOROMETHYL)PHENYLACETONITRILE
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS220239-65-6
- Purity/Analytical Methods: >99.0%
220239-65-6 / 2-[4-fluoro-3-(trifluoromethyl)phenyl]acetonitrile
Basic Information
CAS
220239-65-6
Multi CAS
No
Molecular Formula
C9H5F4N
Molecular Weight
203.140000
Exact Mass
203.035812
SMILES
C1=CC(=C(C=C1CC#N)C(F)(F)F)F
InChI
InChI=1S/C9H5F4N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
InChIKey
ZWNJWEIQLXEBAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
40.72
TPSA
23.79
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
2.6
Consensus LogP
2.69
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-1.89
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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