CAS RN: 4088-84-0
2-Fluoro-5-(trifluoromethyl)benzonitrile
Product Availability
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3 package records3 with current stock1 grade group
- Product code: SSC-149267
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 10g, 5g, 25g, 100g
- Available purity: ≥98%
- Inventory rows with stock: 2
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
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4088-84-0 / 2-fluoro-5-(trifluoromethyl)benzonitrile
Basic Information
CAS
4088-84-0
Multi CAS
No
Molecular Formula
C8F4H3N
Molecular Weight
189.110000
Exact Mass
189.020162
InChI
InChI=1S/C8H3F4N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
InChIKey
LCLVMSCLLULGRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
H-bond acceptors
1
Molar refractivity
36.12
TPSA
23.79
LogP / Solubility
WLOGP
2.72
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.57
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-1.95
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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