CAS RN: 261763-15-9
3-CHLORO-2-FLUORO-5-(TRIFLUOROMETHYL)PHENYLACETONITRILE
- Product code: SSC-123222
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
261763-15-9 / 2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
Basic Information
CAS
261763-15-9
Multi CAS
No
Molecular Formula
C9H4ClF4N
Molecular Weight
237.580000
Exact Mass
236.996840
SMILES
C1=C(C=C(C(=C1CC#N)F)Cl)C(F)(F)F
InChI
InChI=1S/C9H4ClF4N/c10-7-4-6(9(12,13)14)3-5(1-2-15)8(7)11/h3-4H,1H2
InChIKey
VUHAOUHLFDSYEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
45.73
TPSA
23.79
LogP / Solubility
WLOGP
3.56
MLOGP
3.14
XLogP3
3.2
Consensus LogP
3.3
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
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)
-1.64
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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3-CHLORO-4-(TRIFLUOROMETHOXY)BENZOYL CHLORIDE
- CAS RN: 261763-17-1
- Product Code: SSC-123223
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