CAS RN: 1311158-94-7
3-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260209 | 100mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1311158-94-7
- Purity/Analytical Methods: >99.0%
1311158-94-7 / 3-fluoro-4-isothiocyanato-2-(trifluoromethyl)benzonitrile
Basic Information
CAS
1311158-94-7
Multi CAS
No
Molecular Formula
C9H2F4N2S
Molecular Weight
246.190000
Exact Mass
245.987482
SMILES
C1=CC(=C(C(=C1C#N)C(F)(F)F)F)N=C=S
InChI
InChI=1S/C9H2F4N2S/c10-8-6(15-4-16)2-1-5(3-14)7(8)9(11,12)13/h1-2H
InChIKey
DGCPSFWIXDMEDU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
50.8
TPSA
36.15
LogP / Solubility
WLOGP
3.45
MLOGP
3.04
XLogP3
4
Consensus LogP
3.5
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly 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)
-1.77
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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