CAS RN: 173859-39-7
1-(4-(trifluoromethoxy)phenyl)cyclopropanecarbonitrile
- Product code: SSC-076318
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
173859-39-7 / 1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carbonitrile
Basic Information
CAS
173859-39-7
Multi CAS
No
Molecular Formula
C11H8F3NO
Molecular Weight
227.180000
Exact Mass
227.055798
SMILES
C1CC1(C#N)C2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C11H8F3NO/c12-11(13,14)16-9-3-1-8(2-4-9)10(7-15)5-6-10/h1-4H,5-6H2
InChIKey
FHRNEMBCAKCEAT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
49.65
TPSA
33.02
LogP / Solubility
WLOGP
3.14
MLOGP
2.77
XLogP3
3.1
Consensus LogP
3
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-1.88
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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